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CHEMBRIDGE-ZINC02097295

 MMsINC code: MMs00702327
Type: Ionized
Formula: C18H21N2O2+
SMILES:   O(C)c1cccc(C[NH2+]CCc2c3c([nH]c2)cccc3)c1O
InChI:   InChI=1/C18H20N2O2/c1-22-17-8-4-5-14(18(17)21)11-19-10-9-13-12-20-16-7-3-2-6-15(13)16/h2-8,12,19-21H,9-11H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.2528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.378 g/mol  logS: -2.90869  SlogP: 2.45457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0504044  Sterimol/B1: 2.47789  Sterimol/B2: 2.68735  Sterimol/B3: 4.12046
  Sterimol/B4: 6.62001  Sterimol/L: 17.0134 
 
 Surface and Volume Properties
  Accessible surface: 585.211  Positive charged surface: 412.05  Negative charged surface: 168.064  Volume: 303.625
  Hydrophobic surface: 483.435  Hydrophilic surface: 101.776
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00702326
CHEMBRIDGE-ZINC02097295