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CHEMBRIDGE-ZINC02738727

 MMsINC code: MMs00714500
Type: Neutral
Formula: C23H24N2O
SMILES:   O(C)c1ccc(cc1)CNCc1cc2c3c(n(c2cc1)CC)cccc3
InChI:   InChI=1/C23H24N2O/c1-3-25-22-7-5-4-6-20(22)21-14-18(10-13-23(21)25)16-24-15-17-8-11-19(26-2)12-9-17/h4-14,24H,3,15-16H2,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.3768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.458 g/mol  logS: -5.30146  SlogP: 5.912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108248  Sterimol/B1: 2.41557  Sterimol/B2: 3.15142  Sterimol/B3: 6.0238
  Sterimol/B4: 8.35431  Sterimol/L: 18.2884 
 
 Surface and Volume Properties
  Accessible surface: 653.591  Positive charged surface: 429.313  Negative charged surface: 214.375  Volume: 360.125
  Hydrophobic surface: 595.737  Hydrophilic surface: 57.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs00714501
CHEMBRIDGE-ZINC02738727