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NCID-ZINC01673423

 MMsINC code: MMs02309308
Type: Neutral
Formula: C8H13N
SMILES:   [nH]1cccc1C(C)(C)C
InChI:   InChI=1/C8H13N/c1-8(2,3)7-5-4-6-9-7/h4-6,9H,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.4061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 123.199 g/mol  logS: -0.7468  SlogP: 2.3122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.253295  Sterimol/B1: 2.37593  Sterimol/B2: 2.90247  Sterimol/B3: 4.16312
  Sterimol/B4: 4.8733  Sterimol/L: 9.08172 
 
 Surface and Volume Properties
  Accessible surface: 322.314  Positive charged surface: 204.486  Negative charged surface: 117.828  Volume: 146.125
  Hydrophobic surface: 223.427  Hydrophilic surface: 98.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  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: no related molecules available.