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PUBCHEM-ZINC02016997

 MMsINC code: MMs02852868
Type: Ionized
Formula: C19H23N2+
SMILES:   [NH+]1(CCCCC1)CCn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C19H22N2/c1-6-12-20(13-7-1)14-15-21-18-10-4-2-8-16(18)17-9-3-5-11-19(17)21/h2-5,8-11H,1,6-7,12-15H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -4.04312  SlogP: 3.1297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598229  Sterimol/B1: 2.92101  Sterimol/B2: 3.074  Sterimol/B3: 3.69664
  Sterimol/B4: 9.03573  Sterimol/L: 14.7376 
 
 Surface and Volume Properties
  Accessible surface: 542.042  Positive charged surface: 363.743  Negative charged surface: 167.442  Volume: 303.375
  Hydrophobic surface: 521.578  Hydrophilic surface: 20.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs02852867
PUBCHEM-ZINC02016997