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ASINEX-ZINC05027514

 MMsINC code: MMs00438964
Type: Neutral
Formula: C10H14N+
SMILES:   [NH2+]1Cc2c(CC1C)cccc2
InChI:   InChI=1/C10H13N/c1-8-6-9-4-2-3-5-10(9)7-11-8/h2-5,8,11H,6-7H2,1H3/p+1/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 148.229 g/mol  logS: -1.61207  SlogP: 0.96097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633406  Sterimol/B1: 2.69175  Sterimol/B2: 2.89641  Sterimol/B3: 3.51202
  Sterimol/B4: 4.64016  Sterimol/L: 11.2479 
 
 Surface and Volume Properties
  Accessible surface: 351.398  Positive charged surface: 252.358  Negative charged surface: 99.0406  Volume: 167.25
  Hydrophobic surface: 296.496  Hydrophilic surface: 54.902
 
 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


MMs00438965
ASINEX-ZINC05027514