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


NIH-ZINC04103327

 MMsINC code: MMs02531909
Type: Neutral
Formula: C26H37N7O3
SMILES:   O1CCCC1CN(CC1=Cc2cc(ccc2NC1=O)C)C1(CCN(CC1)C)c1nnnn1CCOC
InChI:   InChI=1/C26H37N7O3/c1-19-6-7-23-20(15-19)16-21(24(34)27-23)17-32(18-22-5-4-13-36-22)26(8-10-31(2)11-9-26)25-28-29-30-33(25)12-14-35-3/h6-7,15-16,22H,4-5,8-14,17-18H2,1-3H3,(H,27,34)/t22-/m0/s1

Download   format file 
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)=170.254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.628 g/mol  logS: -3.32883  SlogP: 2.64342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19482  Sterimol/B1: 3.5139  Sterimol/B2: 4.37187  Sterimol/B3: 6.45027
  Sterimol/B4: 7.91569  Sterimol/L: 19.2494 
 
 Surface and Volume Properties
  Accessible surface: 765.358  Positive charged surface: 558.596  Negative charged surface: 172.845  Volume: 475.75
  Hydrophobic surface: 674.135  Hydrophilic surface: 91.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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


MMs02531910
NIH-ZINC04103327