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CHEMBRIDGE-ZINC01116054

 MMsINC code: MMs00663316
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(N1CCN(CC1)CC)c1cc(nc2c1cccc2)-c1cc(ccc1)C
InChI:   InChI=1/C23H25N3O/c1-3-25-11-13-26(14-12-25)23(27)20-16-22(18-8-6-7-17(2)15-18)24-21-10-5-4-9-19(20)21/h4-10,15-16H,3,11-14H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.69 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.2566  SlogP: 3.98792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109265  Sterimol/B1: 2.23831  Sterimol/B2: 2.38339  Sterimol/B3: 5.81323
  Sterimol/B4: 10.154  Sterimol/L: 16.2759 
 
 Surface and Volume Properties
  Accessible surface: 645.262  Positive charged surface: 423.188  Negative charged surface: 212.834  Volume: 367
  Hydrophobic surface: 574.414  Hydrophilic surface: 70.848
 
 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


MMs00663317
CHEMBRIDGE-ZINC01116054