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NCID-ZINC05119116

 MMsINC code: MMs02442644
Type: Neutral
Formula: C21H19NO3
SMILES:   O=C(C/1(C2CC(CC2)\C\1=N\O)C(=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H19NO3/c23-19(14-7-3-1-4-8-14)21(20(24)15-9-5-2-6-10-15)17-12-11-16(13-17)18(21)22-25/h1-10,16-17,25H,11-13H2/b22-18-/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=163.048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -4.6159  SlogP: 3.9987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.29767  Sterimol/B1: 2.25798  Sterimol/B2: 3.6803  Sterimol/B3: 4.28737
  Sterimol/B4: 8.18959  Sterimol/L: 12.4975 
 
 Surface and Volume Properties
  Accessible surface: 521.764  Positive charged surface: 317.599  Negative charged surface: 204.165  Volume: 317
  Hydrophobic surface: 435.695  Hydrophilic surface: 86.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.