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CHEMBLOCK-ZINC00111472

 MMsINC code: MMs00499487
Type: Tautomer
Formula: C9H19N3+2
SMILES:   [nH+]1ccn(c1)CC([NH3+])C(C)(C)C
InChI:   InChI=1/C9H17N3/c1-9(2,3)8(10)6-12-5-4-11-7-12/h4-5,7-8H,6,10H2,1-3H3/p+2/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 169.272 g/mol  logS: -0.45821  SlogP: 0.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196036  Sterimol/B1: 2.40434  Sterimol/B2: 2.45063  Sterimol/B3: 4.34923
  Sterimol/B4: 4.90621  Sterimol/L: 11.6991 
 
 Surface and Volume Properties
  Accessible surface: 390.452  Positive charged surface: 343.495  Negative charged surface: 46.9571  Volume: 194.625
  Hydrophobic surface: 203.738  Hydrophilic surface: 186.714
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 1
 
 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:


MMs00499486
CHEMBLOCK-ZINC00111472