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PUBCHEM-ZINC05495159

 MMsINC code: MMs03286207
Type: Ionized
Formula: C19H23N2+
SMILES:   [NH+]12CC(C(CC1Cc1c3c(ncc1)cccc3)CC2)C=C
InChI:   InChI=1/C19H22N2/c1-2-14-13-21-10-8-15(14)11-17(21)12-16-7-9-20-19-6-4-3-5-18(16)19/h2-7,9,14-15,17H,1,8,10-13H2/p+1/t14-,15+,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0007 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.407 g/mol  logS: -3.22566  SlogP: 2.25657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144439  Sterimol/B1: 2.47578  Sterimol/B2: 2.92787  Sterimol/B3: 5.2775
  Sterimol/B4: 6.70039  Sterimol/L: 14.7509 
 
 Surface and Volume Properties
  Accessible surface: 522.61  Positive charged surface: 367.463  Negative charged surface: 151.567  Volume: 299.75
  Hydrophobic surface: 438.173  Hydrophilic surface: 84.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03286206
PUBCHEM-ZINC05495159