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COMGENEX-ZINC06688291

 MMsINC code: MMs01183220
Type: Ionized
Formula: C15H22N3+
SMILES:   [NH2+](Cc1nccn1Cc1ccc(cc1)C)C(C)C
InChI:   InChI=1/C15H21N3/c1-12(2)17-10-15-16-8-9-18(15)11-14-6-4-13(3)5-7-14/h4-9,12,17H,10-11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.362 g/mol  logS: -2.32728  SlogP: 2.24442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164203  Sterimol/B1: 2.42888  Sterimol/B2: 2.69246  Sterimol/B3: 4.83183
  Sterimol/B4: 8.54185  Sterimol/L: 13.3004 
 
 Surface and Volume Properties
  Accessible surface: 520.145  Positive charged surface: 376.779  Negative charged surface: 143.366  Volume: 271.5
  Hydrophobic surface: 425.957  Hydrophilic surface: 94.188
 
 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:


MMs01183218
COMGENEX-ZINC06688291