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PUBCHEM-ZINC06079515

 MMsINC code: MMs03532080
Type: Ionized
Formula: C21H29N2O2+
SMILES:   O(C)c1ccc(OC)cc1C[NH+]1CCC(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/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.475 g/mol  logS: -3.9498  SlogP: 2.93802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0936046  Sterimol/B1: 2.24794  Sterimol/B2: 5.00674  Sterimol/B3: 5.19356
  Sterimol/B4: 6.08859  Sterimol/L: 19.2674 
 
 Surface and Volume Properties
  Accessible surface: 649.083  Positive charged surface: 502.174  Negative charged surface: 146.91  Volume: 362.125
  Hydrophobic surface: 612.537  Hydrophilic surface: 36.546
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03532079
PUBCHEM-ZINC06079515