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CHEMBRIDGE-ZINC04134186

 MMsINC code: MMs00762769
Type: Tautomer
Formula: C13H25N3+2
SMILES:   [NH+]1(CC[NH+](CC1)C(C)C)Cc1n(ccc1)C
InChI:   InChI=1/C13H23N3/c1-12(2)16-9-7-15(8-10-16)11-13-5-4-6-14(13)3/h4-6,12H,7-11H2,1-3H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.3558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.364 g/mol  logS: -0.39885  SlogP: -0.6575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130288  Sterimol/B1: 3.16999  Sterimol/B2: 3.57893  Sterimol/B3: 3.91739
  Sterimol/B4: 4.87452  Sterimol/L: 13.8901 
 
 Surface and Volume Properties
  Accessible surface: 478.03  Positive charged surface: 380.444  Negative charged surface: 97.5857  Volume: 258.125
  Hydrophobic surface: 382.665  Hydrophilic surface: 95.365
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00762768
CHEMBRIDGE-ZINC04134186