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CHEMBRIDGE-ZINC04749438

 MMsINC code: MMs00783243
Type: Ionized
Formula: C18H24N3O+
SMILES:   O(C)c1ccccc1NC1CC[NH+](CC1)Cc1ncccc1
InChI:   InChI=1/C18H23N3O/c1-22-18-8-3-2-7-17(18)20-15-9-12-21(13-10-15)14-16-6-4-5-11-19-16/h2-8,11,15,20H,9-10,12-14H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.41 g/mol  logS: -2.32028  SlogP: 2.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.079652  Sterimol/B1: 2.39864  Sterimol/B2: 3.72495  Sterimol/B3: 3.77736
  Sterimol/B4: 7.23266  Sterimol/L: 17.1881 
 
 Surface and Volume Properties
  Accessible surface: 586.39  Positive charged surface: 455.26  Negative charged surface: 131.13  Volume: 314.5
  Hydrophobic surface: 557.473  Hydrophilic surface: 28.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00783242
CHEMBRIDGE-ZINC04749438