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CHEMBRIDGE-ZINC04914025

 MMsINC code: MMs00811107
Type: Ionized
Formula: C20H26NO2+
SMILES:   O(CCC[NH2+]Cc1ccccc1)c1ccc(OC)cc1CC=C
InChI:   InChI=1/C20H25NO2/c1-3-8-18-15-19(22-2)11-12-20(18)23-14-7-13-21-16-17-9-5-4-6-10-17/h3-6,9-12,15,21H,1,7-8,13-14,16H2,2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.433 g/mol  logS: -4.35602  SlogP: 3.22257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0358509  Sterimol/B1: 2.2673  Sterimol/B2: 3.08761  Sterimol/B3: 4.03126
  Sterimol/B4: 8.12935  Sterimol/L: 20.5486 
 
 Surface and Volume Properties
  Accessible surface: 655.285  Positive charged surface: 466.609  Negative charged surface: 188.676  Volume: 342.875
  Hydrophobic surface: 564.529  Hydrophilic surface: 90.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs00811106
CHEMBRIDGE-ZINC04914025