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NCID-ZINC01667637

 MMsINC code: MMs02303772
Type: Tautomer
Formula: C19H23N
SMILES:   N1(CCCCC1)C(Cc1ccccc1)c1ccccc1
InChI:   InChI=1/C19H23N/c1-4-10-17(11-5-1)16-19(18-12-6-2-7-13-18)20-14-8-3-9-15-20/h1-2,4-7,10-13,19H,3,8-9,14-16H2/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.0124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.4 g/mol  logS: -3.83985  SlogP: 4.55177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216594  Sterimol/B1: 3.7286  Sterimol/B2: 3.76204  Sterimol/B3: 3.95648
  Sterimol/B4: 6.707  Sterimol/L: 14.1391 
 
 Surface and Volume Properties
  Accessible surface: 513.862  Positive charged surface: 334.172  Negative charged surface: 179.69  Volume: 291.875
  Hydrophobic surface: 513.862  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02303771
NCID-ZINC01667637