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NCID-ZINC04366108

 MMsINC code: MMs02384192
Type: Neutral
Formula: C13H17N
SMILES:   N1C2C(CC(CC2)C)c2c1cccc2
InChI:   InChI=1/C13H17N/c1-9-6-7-13-11(8-9)10-4-2-3-5-12(10)14-13/h2-5,9,11,13-14H,6-8H2,1H3/t9-,11+,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.286 g/mol  logS: -3.02436  SlogP: 3.3843  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127929  Sterimol/B1: 2.49083  Sterimol/B2: 2.49927  Sterimol/B3: 4.22865
  Sterimol/B4: 5.73533  Sterimol/L: 12.1649 
 
 Surface and Volume Properties
  Accessible surface: 398.923  Positive charged surface: 288.932  Negative charged surface: 109.991  Volume: 202.25
  Hydrophobic surface: 355.967  Hydrophilic surface: 42.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.