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CHEMBRIDGE-ZINC04104276

 MMsINC code: MMs00761664
Type: Ionized
Formula: C18H22NO+
SMILES:   OC1CC([NH2+]C(C1)c1ccccc1)(C)c1ccccc1
InChI:   InChI=1/C18H21NO/c1-18(15-10-6-3-7-11-15)13-16(20)12-17(19-18)14-8-4-2-5-9-14/h2-11,16-17,19-20H,12-13H2,1H3/p+1/t16-,17-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.38 g/mol  logS: -3.54594  SlogP: 2.7682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19196  Sterimol/B1: 2.0337  Sterimol/B2: 4.97822  Sterimol/B3: 5.86145
  Sterimol/B4: 6.16725  Sterimol/L: 13.8712 
 
 Surface and Volume Properties
  Accessible surface: 515.884  Positive charged surface: 318.007  Negative charged surface: 197.876  Volume: 288.875
  Hydrophobic surface: 443.796  Hydrophilic surface: 72.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs00761663
CHEMBRIDGE-ZINC04104276