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ASINEX-ZINC01293500

 MMsINC code: MMs00234312
Type: Neutral
Formula: C12H17N
SMILES:   N1c2c(cccc2C)C(CC1C)C
InChI:   InChI=1/C12H17N/c1-8-5-4-6-11-9(2)7-10(3)13-12(8)11/h4-6,9-10,13H,7H2,1-3H3/t9-,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.275 g/mol  logS: -2.56988  SlogP: 3.30262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911636  Sterimol/B1: 2.45368  Sterimol/B2: 2.70501  Sterimol/B3: 3.28839
  Sterimol/B4: 7.07231  Sterimol/L: 10.5598 
 
 Surface and Volume Properties
  Accessible surface: 391.321  Positive charged surface: 264.308  Negative charged surface: 127.013  Volume: 196.875
  Hydrophobic surface: 341.225  Hydrophilic surface: 50.096
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.