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PUBCHEM-ZINC00036611

 MMsINC code: MMs02628257
Type: Ionized
Formula: C20H24N3+
SMILES:   [NH+]1(CCc2n(c3c(cc(cc3)C)c2C1)CCc1ccncc1)C
InChI:   InChI=1/C20H23N3/c1-15-3-4-19-17(13-15)18-14-22(2)11-8-20(18)23(19)12-7-16-5-9-21-10-6-16/h3-6,9-10,13H,7-8,11-12,14H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.433 g/mol  logS: -2.79779  SlogP: 2.69096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373101  Sterimol/B1: 2.37883  Sterimol/B2: 2.60138  Sterimol/B3: 3.09954
  Sterimol/B4: 10.6227  Sterimol/L: 14.781 
 
 Surface and Volume Properties
  Accessible surface: 582.227  Positive charged surface: 438.725  Negative charged surface: 137.594  Volume: 326.875
  Hydrophobic surface: 515.797  Hydrophilic surface: 66.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02628256
PUBCHEM-ZINC00036611