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NCID-ZINC01667013

 MMsINC code: MMs02303121
Type: Tautomer
Formula: C17H19N
SMILES:   NC(Cc1ccccc1)c1cc2CCCc2cc1
InChI:   InChI=1/C17H19N/c18-17(11-13-5-2-1-3-6-13)16-10-9-14-7-4-8-15(14)12-16/h1-3,5-6,9-10,12,17H,4,7-8,11,18H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.346 g/mol  logS: -4.24019  SlogP: 3.51321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0421039  Sterimol/B1: 2.89829  Sterimol/B2: 3.52624  Sterimol/B3: 3.55465
  Sterimol/B4: 4.84402  Sterimol/L: 15.8079 
 
 Surface and Volume Properties
  Accessible surface: 496.258  Positive charged surface: 320.593  Negative charged surface: 175.665  Volume: 258.875
  Hydrophobic surface: 454.786  Hydrophilic surface: 41.472
 
 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:


MMs02303120
NCID-ZINC01667013