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PUBCHEM-ZINC02005173

 MMsINC code: MMs02845664
Type: Ionized
Formula: C18H21N2+
SMILES:   [NH3+]C(Cc1c2c([nH]c1-c1ccccc1)cccc2)CC
InChI:   InChI=1/C18H20N2/c1-2-14(19)12-16-15-10-6-7-11-17(15)20-18(16)13-8-4-3-5-9-13/h3-11,14,20H,2,12,19H2,1H3/p+1/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.38 g/mol  logS: -4.30094  SlogP: 3.39787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157061  Sterimol/B1: 2.25231  Sterimol/B2: 2.95601  Sterimol/B3: 4.31053
  Sterimol/B4: 8.56265  Sterimol/L: 13.5059 
 
 Surface and Volume Properties
  Accessible surface: 526.434  Positive charged surface: 345.481  Negative charged surface: 177.395  Volume: 288.625
  Hydrophobic surface: 442.704  Hydrophilic surface: 83.73
 
 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:


MMs02845663
PUBCHEM-ZINC02005173