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CHEMBRIDGE-ZINC01204910

 MMsINC code: MMs00687511
Type: Tautomer
Formula: C16H17N
SMILES:   N1CC(c2c(CC1)cccc2)c1ccccc1
InChI:   InChI=1/C16H17N/c1-2-6-13(7-3-1)16-12-17-11-10-14-8-4-5-9-15(14)16/h1-9,16-17H,10-12H2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.319 g/mol  logS: -3.01318  SlogP: 2.96417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159405  Sterimol/B1: 3.44393  Sterimol/B2: 3.98661  Sterimol/B3: 4.8446
  Sterimol/B4: 5.2372  Sterimol/L: 12.0169 
 
 Surface and Volume Properties
  Accessible surface: 438.41  Positive charged surface: 283.268  Negative charged surface: 155.142  Volume: 238.25
  Hydrophobic surface: 407.599  Hydrophilic surface: 30.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00687510
CHEMBRIDGE-ZINC01204910