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PUBCHEM-ZINC06256645

 MMsINC code: MMs03642147
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCNCC1)C(Cc1ncccc1)c1cc(ccc1)C
InChI:   InChI=1/C18H23N3/c1-15-5-4-6-16(13-15)18(21-11-9-19-10-12-21)14-17-7-2-3-8-20-17/h2-8,13,18-19H,9-12,14H2,1H3/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -2.34579  SlogP: 1.25739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201381  Sterimol/B1: 2.54695  Sterimol/B2: 2.75202  Sterimol/B3: 5.83239
  Sterimol/B4: 7.95411  Sterimol/L: 13.3795 
 
 Surface and Volume Properties
  Accessible surface: 544.712  Positive charged surface: 415.042  Negative charged surface: 129.67  Volume: 309.25
  Hydrophobic surface: 495.679  Hydrophilic surface: 49.033
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03642146
PUBCHEM-ZINC06256645