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PUBCHEM-ZINC05315225

 MMsINC code: MMs03237916
Type: Neutral
Formula: C18H21NO
SMILES:   Oc1c2c(nc(C/3C\C\3=C(\CCC)/C)c1C)cccc2
InChI:   InChI=1/C18H21NO/c1-4-7-11(2)14-10-15(14)17-12(3)18(20)13-8-5-6-9-16(13)19-17/h5-6,8-9,15H,4,7,10H2,1-3H3,(H,19,20)/b14-11+/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.2635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.372 g/mol  logS: -4.37572  SlogP: 4.85272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0894269  Sterimol/B1: 3.93448  Sterimol/B2: 4.19808  Sterimol/B3: 4.36117
  Sterimol/B4: 6.12725  Sterimol/L: 15.8828 
 
 Surface and Volume Properties
  Accessible surface: 536.74  Positive charged surface: 352.765  Negative charged surface: 178.691  Volume: 287.5
  Hydrophobic surface: 458.417  Hydrophilic surface: 78.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.