logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


NCID-ZINC05596583

 MMsINC code: MMs02478576
Type: Neutral
Formula: C27H28N4O5
SMILES:   O(C(=O)C(NC(=O)c1ccc(NC2=Nc3c(-n4c2ccc4)cccc3)cc1)CCC(OCC)=O
)CC
InChI:   InChI=1/C27H28N4O5/c1-3-35-24(32)16-15-21(27(34)36-4-2)30-26(33)18-11-13-19(14-12-18)28-25-23-10-7-17-31(23)22-9-6-5-8-20(22)29-25/h5-14,17,21H,3-4,15-16H2,1-2H3,(H,28,29)(H,30,33)/t21-/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=94.5382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.544 g/mol  logS: -5.64259  SlogP: 3.9859  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0248333  Sterimol/B1: 2.05067  Sterimol/B2: 2.69789  Sterimol/B3: 4.21377
  Sterimol/B4: 12.9696  Sterimol/L: 20.5695 
 
 Surface and Volume Properties
  Accessible surface: 844.645  Positive charged surface: 514.137  Negative charged surface: 330.508  Volume: 466.625
  Hydrophobic surface: 650.931  Hydrophilic surface: 193.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.