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ASINEX-ZINC02598946

 MMsINC code: MMs00275684
Type: Neutral
Formula: C10H17N2+
SMILES:   [NH3+]CCc1ccc(N(C)C)cc1
InChI:   InChI=1/C10H16N2/c1-12(2)10-5-3-9(4-6-10)7-8-11/h3-6H,7-8,11H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3209 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.26 g/mol  logS: -1.01429  SlogP: 0.53697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463952  Sterimol/B1: 2.39271  Sterimol/B2: 2.49641  Sterimol/B3: 3.01553
  Sterimol/B4: 4.89343  Sterimol/L: 13.1269 
 
 Surface and Volume Properties
  Accessible surface: 405.155  Positive charged surface: 344.186  Negative charged surface: 60.9692  Volume: 190.125
  Hydrophobic surface: 322.28  Hydrophilic surface: 82.875
 
 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


MMs00275685
ASINEX-ZINC02598946