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CHEMDIV-ZINC07003933

 MMsINC code: MMs01070225
Type: Neutral
Formula: C24H24N4O2
SMILES:   O(C)c1ccccc1NC(=O)c1c2c(nc(c1)C)n(nc2C)-c1ccc(cc1)CC
InChI:   InChI=1/C24H24N4O2/c1-5-17-10-12-18(13-11-17)28-23-22(16(3)27-28)19(14-15(2)25-23)24(29)26-20-8-6-7-9-21(20)30-4/h6-14H,5H2,1-4H3,(H,26,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.11 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.482 g/mol  logS: -7.00068  SlogP: 4.86061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580616  Sterimol/B1: 3.66306  Sterimol/B2: 4.2758  Sterimol/B3: 4.95717
  Sterimol/B4: 6.67502  Sterimol/L: 20.803 
 
 Surface and Volume Properties
  Accessible surface: 707.987  Positive charged surface: 461.043  Negative charged surface: 241.113  Volume: 394
  Hydrophobic surface: 643.97  Hydrophilic surface: 64.017
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.