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PUBCHEM-ZINC04162970

 MMsINC code: MMs03095197
Type: Neutral
Formula: C23H25N3O
SMILES:   O=C(N1CCN(CC1)CC)c1cc(nc2c1cccc2)-c1ccc(cc1)C
InChI:   InChI=1/C23H25N3O/c1-3-25-12-14-26(15-13-25)23(27)20-16-22(18-10-8-17(2)9-11-18)24-21-7-5-4-6-19(20)21/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)=117.91 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: 0.102171  Sterimol/B1: 2.20598  Sterimol/B2: 2.2458  Sterimol/B3: 5.80815
  Sterimol/B4: 10.9571  Sterimol/L: 16.0464 
 
 Surface and Volume Properties
  Accessible surface: 647.982  Positive charged surface: 424.609  Negative charged surface: 213.854  Volume: 368.5
  Hydrophobic surface: 576.582  Hydrophilic surface: 71.4
 
 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


MMs03095198
PUBCHEM-ZINC04162970