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


NIH-ZINC04092951

 MMsINC code: MMs02530790
Type: Neutral
Formula: C27H30N4O4
SMILES:   Oc1ccc(cc1)C(N(C(=O)CCC(=O)Nc1ncccc1)c1ccccc1C)C(=O)NC(C)C
InChI:   InChI=1/C27H30N4O4/c1-18(2)29-27(35)26(20-11-13-21(32)14-12-20)31(22-9-5-4-8-19(22)3)25(34)16-15-24(33)30-23-10-6-7-17-28-23/h4-14,17-18,26,32H,15-16H2,1-3H3,(H,29,35)(H,28,30,33)/t26-/m1/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)=135.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.561 g/mol  logS: -4.68778  SlogP: 4.20892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814977  Sterimol/B1: 1.969  Sterimol/B2: 3.95248  Sterimol/B3: 6.81187
  Sterimol/B4: 9.46685  Sterimol/L: 19.5181 
 
 Surface and Volume Properties
  Accessible surface: 774.136  Positive charged surface: 520.718  Negative charged surface: 253.418  Volume: 464.125
  Hydrophobic surface: 585.693  Hydrophilic surface: 188.443
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.