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COMGENEX-ZINC06774513

 MMsINC code: MMs01206557
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccc(NC(=O)N2CCN(CC2)c2nc(nc3c2cccc3)C2CC2)cc1
InChI:   InChI=1/C23H25N5O2/c1-30-18-10-8-17(9-11-18)24-23(29)28-14-12-27(13-15-28)22-19-4-2-3-5-20(19)25-21(26-22)16-6-7-16/h2-5,8-11,16H,6-7,12-15H2,1H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.59776  SlogP: 3.8699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504695  Sterimol/B1: 3.4807  Sterimol/B2: 4.50081  Sterimol/B3: 5.1306
  Sterimol/B4: 6.98161  Sterimol/L: 20.5536 
 
 Surface and Volume Properties
  Accessible surface: 710.293  Positive charged surface: 499.313  Negative charged surface: 206.689  Volume: 391.25
  Hydrophobic surface: 593.449  Hydrophilic surface: 116.844
 
 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.