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NCID-ZINC05181370

 MMsINC code: MMs02446463
Type: Neutral
Formula: C21H17NO
SMILES:   O=C(C)c1c2c(nc3c1cccc3)c1c(cccc1)c(C)c2C
InChI:   InChI=1/C21H17NO/c1-12-13(2)19-20(14(3)23)17-10-6-7-11-18(17)22-21(19)16-9-5-4-8-15(12)16/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.373 g/mol  logS: -6.95809  SlogP: 5.36064  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330617  Sterimol/B1: 2.96722  Sterimol/B2: 3.28216  Sterimol/B3: 3.36375
  Sterimol/B4: 7.63263  Sterimol/L: 14.1746 
 
 Surface and Volume Properties
  Accessible surface: 501.079  Positive charged surface: 261.508  Negative charged surface: 221.964  Volume: 297.125
  Hydrophobic surface: 455.361  Hydrophilic surface: 45.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.