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CHEMBRIDGE-ZINC01820907

 MMsINC code: MMs00698753
Type: Ionized
Formula: C20H23N2O+
SMILES:   OCC[NH2+]C1CCCc2c1[nH]c1c2cc(cc1)-c1ccccc1
InChI:   InChI=1/C20H22N2O/c23-12-11-21-19-8-4-7-16-17-13-15(14-5-2-1-3-6-14)9-10-18(17)22-20(16)19/h1-3,5-6,9-10,13,19,21-23H,4,7-8,11-12H2/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.417 g/mol  logS: -4.35506  SlogP: 2.86347  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357534  Sterimol/B1: 2.77413  Sterimol/B2: 3.39748  Sterimol/B3: 4.75842
  Sterimol/B4: 5.32167  Sterimol/L: 18.1891 
 
 Surface and Volume Properties
  Accessible surface: 581.871  Positive charged surface: 411.918  Negative charged surface: 160.457  Volume: 320.125
  Hydrophobic surface: 501.54  Hydrophilic surface: 80.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs00698752
CHEMBRIDGE-ZINC01820907