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NCID-ZINC01611104

 MMsINC code: MMs02261815
Type: Neutral
Formula: C15H17NO2
SMILES:   O1C23C(CC1C=C2)CN(C3)c1cc(OC)ccc1
InChI:   InChI=1/C15H17NO2/c1-17-13-4-2-3-12(8-13)16-9-11-7-14-5-6-15(11,10-16)18-14/h2-6,8,11,14H,7,9-10H2,1H3/t11-,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=159.127 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.306 g/mol  logS: -2.73575  SlogP: 2.2289  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512056  Sterimol/B1: 2.80482  Sterimol/B2: 2.90747  Sterimol/B3: 3.51885
  Sterimol/B4: 5.69888  Sterimol/L: 14.0722 
 
 Surface and Volume Properties
  Accessible surface: 459.113  Positive charged surface: 330.347  Negative charged surface: 128.766  Volume: 240.625
  Hydrophobic surface: 380.808  Hydrophilic surface: 78.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.