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CHEMBRIDGE-ZINC04701121

 MMsINC code: MMs00778038
Type: Neutral
Formula: C25H27N3O
SMILES:   O=C(Nc1cccnc1)c1ccc(cc1)CN1CCC(CC1)Cc1ccccc1
InChI:   InChI=1/C25H27N3O/c29-25(27-24-7-4-14-26-18-24)23-10-8-22(9-11-23)19-28-15-12-21(13-16-28)17-20-5-2-1-3-6-20/h1-11,14,18,21H,12-13,15-17,19H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.511 g/mol  logS: -4.73971  SlogP: 5.05497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572218  Sterimol/B1: 2.39578  Sterimol/B2: 3.42061  Sterimol/B3: 4.69874
  Sterimol/B4: 8.91241  Sterimol/L: 20.5438 
 
 Surface and Volume Properties
  Accessible surface: 699.273  Positive charged surface: 475.618  Negative charged surface: 223.655  Volume: 395.375
  Hydrophobic surface: 637.959  Hydrophilic surface: 61.314
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00778039
CHEMBRIDGE-ZINC04701121