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PUBCHEM-ZINC06870159

 MMsINC code: MMs03883964
Type: Ionized
Formula: C20H21N2O3+
SMILES:   o1c(ccc1C[NH2+]Cc1ccncc1)-c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C20H20N2O3/c1-2-24-20(23)17-5-3-16(4-6-17)19-8-7-18(25-19)14-22-13-15-9-11-21-12-10-15/h3-12,22H,2,13-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.794 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.399 g/mol  logS: -4.46644  SlogP: 3.3147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433432  Sterimol/B1: 3.2537  Sterimol/B2: 4.12476  Sterimol/B3: 4.95101
  Sterimol/B4: 7.16215  Sterimol/L: 17.9613 
 
 Surface and Volume Properties
  Accessible surface: 651.467  Positive charged surface: 445.361  Negative charged surface: 206.106  Volume: 340.625
  Hydrophobic surface: 542.242  Hydrophilic surface: 109.225
 
 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:


MMs03883963
PUBCHEM-ZINC06870159