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ASINEX-ZINC02577187

 MMsINC code: MMs00275296
Type: Neutral
Formula: C10H16N+
SMILES:   [NH3+]C(C)c1cc(ccc1C)C
InChI:   InChI=1/C10H15N/c1-7-4-5-8(2)10(6-7)9(3)11/h4-6,9H,11H2,1-3H3/p+1/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.245 g/mol  logS: -2.30046  SlogP: 1.70184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151879  Sterimol/B1: 2.72479  Sterimol/B2: 3.09482  Sterimol/B3: 3.62475
  Sterimol/B4: 6.3351  Sterimol/L: 10.144 
 
 Surface and Volume Properties
  Accessible surface: 373.467  Positive charged surface: 262.966  Negative charged surface: 110.5  Volume: 178.375
  Hydrophobic surface: 296.142  Hydrophilic surface: 77.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Ions/Tautomers related molecules


MMs00275297
ASINEX-ZINC02577187