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CHEMBRIDGE-ZINC04913910

 MMsINC code: MMs00811080
Type: Neutral
Formula: C17H18N2O2
SMILES:   O(\N=C(\N)/c1cc(ccc1)C)C(=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C17H18N2O2/c1-11-5-4-6-14(9-11)16(18)19-21-17(20)15-8-7-12(2)13(3)10-15/h4-10H,1-3H3,(H2,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.343 g/mol  logS: -5.34999  SlogP: 3.08916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00507302  Sterimol/B1: 2.10265  Sterimol/B2: 2.51206  Sterimol/B3: 3.10914
  Sterimol/B4: 5.66715  Sterimol/L: 17.9902 
 
 Surface and Volume Properties
  Accessible surface: 551.576  Positive charged surface: 317.989  Negative charged surface: 233.587  Volume: 284.625
  Hydrophobic surface: 450.343  Hydrophilic surface: 101.233
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.