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PUBCHEM-ZINC03736438

 MMsINC code: MMs03063930
Type: Ionized
Formula: C20H23N2+
SMILES:   [NH2+]1CCc2c([nH]c3c2cc(cc3)C)C1c1ccc(cc1)CC
InChI:   InChI=1/C20H22N2/c1-3-14-5-7-15(8-6-14)19-20-16(10-11-21-19)17-12-13(2)4-9-18(17)22-20/h4-9,12,19,21-22H,3,10-11H2,1-2H3/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.418 g/mol  logS: -4.95864  SlogP: 3.34306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0681943  Sterimol/B1: 2.58969  Sterimol/B2: 3.44381  Sterimol/B3: 3.86552
  Sterimol/B4: 8.25343  Sterimol/L: 16.2855 
 
 Surface and Volume Properties
  Accessible surface: 568.457  Positive charged surface: 398.91  Negative charged surface: 164.415  Volume: 314.375
  Hydrophobic surface: 492.32  Hydrophilic surface: 76.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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:


MMs03063929
PUBCHEM-ZINC03736438