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CHEMBRIDGE-ZINC02293224

 MMsINC code: MMs00706372
Type: Neutral
Formula: C23H28N2O
SMILES:   o1cccc1C(CCNCc1ccc(N(C)C)cc1)c1ccc(cc1)C
InChI:   InChI=1/C23H28N2O/c1-18-6-10-20(11-7-18)22(23-5-4-16-26-23)14-15-24-17-19-8-12-21(13-9-19)25(2)3/h4-13,16,22,24H,14-15,17H2,1-3H3/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.49 g/mol  logS: -4.95188  SlogP: 5.23222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0716835  Sterimol/B1: 2.49782  Sterimol/B2: 3.26375  Sterimol/B3: 4.71757
  Sterimol/B4: 9.74793  Sterimol/L: 19.3762 
 
 Surface and Volume Properties
  Accessible surface: 692.041  Positive charged surface: 476.667  Negative charged surface: 215.374  Volume: 376.375
  Hydrophobic surface: 670.217  Hydrophilic surface: 21.824
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00706373
CHEMBRIDGE-ZINC02293224