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NCID-ZINC05734085

 MMsINC code: MMs02492382
Type: Neutral
Formula: C17H21N
SMILES:   [nH]1c2c3c(C(CC3C)C)c(cc2cc1)\C=C\CC
InChI:   InChI=1/C17H21N/c1-4-5-6-13-10-14-7-8-18-17(14)16-12(3)9-11(2)15(13)16/h5-8,10-12,18H,4,9H2,1-3H3/b6-5+/t11-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.4928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.362 g/mol  logS: -5.6951  SlogP: 5.2018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0625231  Sterimol/B1: 2.31436  Sterimol/B2: 4.00606  Sterimol/B3: 5.55454
  Sterimol/B4: 5.58634  Sterimol/L: 13.5766 
 
 Surface and Volume Properties
  Accessible surface: 492.933  Positive charged surface: 321.891  Negative charged surface: 164.781  Volume: 264.5
  Hydrophobic surface: 382.394  Hydrophilic surface: 110.539
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.