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CHEMBRIDGE-ZINC04838204

 MMsINC code: MMs00796723
Type: Ionized
Formula: C18H24N3+
SMILES:   [NH+]1(CCN(CC1)c1ncccc1)Cc1ccc(cc1)CC
InChI:   InChI=1/C18H23N3/c1-2-16-6-8-17(9-7-16)15-20-11-13-21(14-12-20)18-5-3-4-10-19-18/h3-10H,2,11-15H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.411 g/mol  logS: -3.14479  SlogP: 1.81547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492093  Sterimol/B1: 3.46483  Sterimol/B2: 3.75827  Sterimol/B3: 3.93861
  Sterimol/B4: 4.83242  Sterimol/L: 18.9594 
 
 Surface and Volume Properties
  Accessible surface: 564.272  Positive charged surface: 425.034  Negative charged surface: 139.238  Volume: 310.125
  Hydrophobic surface: 500.252  Hydrophilic surface: 64.02
 
 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:


MMs00796721
CHEMBRIDGE-ZINC04838204