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CHEMBRIDGE-ZINC01218245

 MMsINC code: MMs00689825
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(N1CCN(CC1)C)c1cc(nc2c1cccc2)-c1ccc(cc1)CC
InChI:   InChI=1/C23H25N3O/c1-3-17-8-10-18(11-9-17)22-16-20(19-6-4-5-7-21(19)24-22)23(27)26-14-12-25(2)13-15-26/h4-11,16H,3,12-15H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.473 g/mol  logS: -5.44461  SlogP: 3.85177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750784  Sterimol/B1: 3.40901  Sterimol/B2: 3.83106  Sterimol/B3: 4.43806
  Sterimol/B4: 9.03294  Sterimol/L: 16.6636 
 
 Surface and Volume Properties
  Accessible surface: 643.954  Positive charged surface: 437.953  Negative charged surface: 196.283  Volume: 369.125
  Hydrophobic surface: 573.749  Hydrophilic surface: 70.205
 
 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


MMs00689826
CHEMBRIDGE-ZINC01218245