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PUBCHEM-ZINC06079515

 MMsINC code: MMs03532079
Type: Neutral
Formula: C21H28N2O2
SMILES:   O(C)c1ccc(OC)cc1CN1CCC(Nc2cc(ccc2)C)CC1
InChI:   InChI=1/C21H28N2O2/c1-16-5-4-6-19(13-16)22-18-9-11-23(12-10-18)15-17-14-20(24-2)7-8-21(17)25-3/h4-8,13-14,18,22H,9-12,15H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.467 g/mol  logS: -3.97419  SlogP: 4.35512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909928  Sterimol/B1: 2.42109  Sterimol/B2: 5.67491  Sterimol/B3: 5.73972
  Sterimol/B4: 5.93376  Sterimol/L: 17.8093 
 
 Surface and Volume Properties
  Accessible surface: 644.171  Positive charged surface: 494.856  Negative charged surface: 149.315  Volume: 357.25
  Hydrophobic surface: 611.792  Hydrophilic surface: 32.379
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs03532080
PUBCHEM-ZINC06079515