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COMGENEX-ZINC04754263

 MMsINC code: MMs01158022
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C1NC(=NC2=C1CN(CC2)C(=O)Nc1ccc(cc1)CC)c1cc(ccc1)C
InChI:   InChI=1/C23H24N4O2/c1-3-16-7-9-18(10-8-16)24-23(29)27-12-11-20-19(14-27)22(28)26-21(25-20)17-6-4-5-15(2)13-17/h4-10,13H,3,11-12,14H2,1-2H3,(H,24,29)(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.901 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.96837  SlogP: 3.62569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047952  Sterimol/B1: 2.12227  Sterimol/B2: 4.32339  Sterimol/B3: 4.5485
  Sterimol/B4: 6.50389  Sterimol/L: 21.3855 
 
 Surface and Volume Properties
  Accessible surface: 688.576  Positive charged surface: 441.59  Negative charged surface: 246.986  Volume: 378.625
  Hydrophobic surface: 554.503  Hydrophilic surface: 134.073
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.