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MAYBRIDGE-ZINC04200686

 MMsINC code: MMs02162535
Type: Neutral
Formula: C11H18N3+
SMILES:   [NH3+]Cc1cc2N(CCN(c2cc1)C)C
InChI:   InChI=1/C11H17N3/c1-13-5-6-14(2)11-7-9(8-12)3-4-10(11)13/h3-4,7H,5-6,8,12H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.1066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.286 g/mol  logS: -1.02907  SlogP: 0.5809  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0697867  Sterimol/B1: 2.13999  Sterimol/B2: 2.85162  Sterimol/B3: 3.04339
  Sterimol/B4: 7.51997  Sterimol/L: 11.958 
 
 Surface and Volume Properties
  Accessible surface: 422.51  Positive charged surface: 382.284  Negative charged surface: 40.2255  Volume: 209.25
  Hydrophobic surface: 330.665  Hydrophilic surface: 91.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs02162536
MAYBRIDGE-ZINC04200686