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CHEMBRIDGE-ZINC00703940

 MMsINC code: MMs00641168
Type: Neutral
Formula: C23H26N4O2
SMILES:   O(C)c1ccc(N2CCN(CC2)C(=O)c2ccc(-n3nc(cc3C)C)cc2)cc1
InChI:   InChI=1/C23H26N4O2/c1-17-16-18(2)27(24-17)21-6-4-19(5-7-21)23(28)26-14-12-25(13-15-26)20-8-10-22(29-3)11-9-20/h4-11,16H,12-15H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=206.636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.487 g/mol  logS: -4.12668  SlogP: 3.46014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0364497  Sterimol/B1: 3.06533  Sterimol/B2: 4.20252  Sterimol/B3: 4.42028
  Sterimol/B4: 6.34161  Sterimol/L: 20.8218 
 
 Surface and Volume Properties
  Accessible surface: 689.932  Positive charged surface: 461.237  Negative charged surface: 228.695  Volume: 389.375
  Hydrophobic surface: 617.197  Hydrophilic surface: 72.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.