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PUBCHEM-ZINC06475236

 MMsINC code: MMs03755137
Type: Neutral
Formula: C21H24N2O2
SMILES:   O(Cc1ccccc1)c1cc(ccc1)C(=O)NC1C2CCN(C1)CC2
InChI:   InChI=1/C21H24N2O2/c24-21(22-20-14-23-11-9-17(20)10-12-23)18-7-4-8-19(13-18)25-15-16-5-2-1-3-6-16/h1-8,13,17,20H,9-12,14-15H2,(H,22,24)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.435 g/mol  logS: -4.02473  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418619  Sterimol/B1: 2.53204  Sterimol/B2: 3.61073  Sterimol/B3: 3.6218
  Sterimol/B4: 6.45661  Sterimol/L: 19.62 
 
 Surface and Volume Properties
  Accessible surface: 621.961  Positive charged surface: 413.04  Negative charged surface: 208.921  Volume: 337.5
  Hydrophobic surface: 576.826  Hydrophilic surface: 45.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03755138
PUBCHEM-ZINC06475236