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PUBCHEM-ZINC03726782

 MMsINC code: MMs03058781
Type: Ionized
Formula: C18H23N2+
SMILES:   [NH+]1(CCNCC1)C(c1ccccc1C)c1ccccc1
InChI:   InChI=1/C18H22N2/c1-15-7-5-6-10-17(15)18(16-8-3-2-4-9-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3/p+1/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.0811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.396 g/mol  logS: -3.38954  SlogP: 1.66802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.371709  Sterimol/B1: 1.9784  Sterimol/B2: 3.59562  Sterimol/B3: 6.83742
  Sterimol/B4: 8.1693  Sterimol/L: 11.727 
 
 Surface and Volume Properties
  Accessible surface: 512.947  Positive charged surface: 352.902  Negative charged surface: 160.045  Volume: 299.125
  Hydrophobic surface: 473.052  Hydrophilic surface: 39.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs03058780
PUBCHEM-ZINC03726782