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NCID-ZINC01675106

 MMsINC code: MMs02310496
Type: Neutral
Formula: C17H19NO
SMILES:   OC1Cc2c(cccc2)C1Cc1ncc(cc1)CC
InChI:   InChI=1/C17H19NO/c1-2-12-7-8-14(18-11-12)10-16-15-6-4-3-5-13(15)9-17(16)19/h3-8,11,16-17,19H,2,9-10H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.345 g/mol  logS: -2.67564  SlogP: 2.88721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0838053  Sterimol/B1: 3.44246  Sterimol/B2: 3.86407  Sterimol/B3: 3.94808
  Sterimol/B4: 5.75219  Sterimol/L: 14.4323 
 
 Surface and Volume Properties
  Accessible surface: 491.433  Positive charged surface: 342.712  Negative charged surface: 148.721  Volume: 266.25
  Hydrophobic surface: 422.528  Hydrophilic surface: 68.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.