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COMGENEX-ZINC04506705

 MMsINC code: MMs01142831
Type: Neutral
Formula: C23H28N4O3
SMILES:   O=C1N(CCOC)C(=Nc2c1cccc2)C(NC(=O)Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C23H28N4O3/c1-15(2)17-9-11-18(12-10-17)25-23(29)24-16(3)21-26-20-8-6-5-7-19(20)22(28)27(21)13-14-30-4/h5-12,15-16H,13-14H2,1-4H3,(H2,24,25,29)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.502 g/mol  logS: -5.89732  SlogP: 4.1524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0730013  Sterimol/B1: 3.8544  Sterimol/B2: 5.04535  Sterimol/B3: 5.6218
  Sterimol/B4: 6.53886  Sterimol/L: 19.7297 
 
 Surface and Volume Properties
  Accessible surface: 726.239  Positive charged surface: 504.658  Negative charged surface: 221.581  Volume: 404.5
  Hydrophobic surface: 584.366  Hydrophilic surface: 141.873
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.