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OTAVA-ZINC01927819

 MMsINC code: MMs02568398
Type: Ionized
Formula: C26H22NO3-
SMILES:   O1c2c(cc(cc2)C)/C(=N\c2ccc(cc2)C(=O)[O-])/C=C1c1ccc(cc1)C(C)
C
InChI:   InChI=1/C26H23NO3/c1-16(2)18-5-7-19(8-6-18)25-15-23(22-14-17(3)4-13-24(22)30-25)27-21-11-9-20(10-12-21)26(28)29/h4-16H,1-3H3,(H,28,29)/p-1/b27-23+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.4286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.466 g/mol  logS: -8.67525  SlogP: 5.03622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621631  Sterimol/B1: 3.41117  Sterimol/B2: 3.50318  Sterimol/B3: 3.79119
  Sterimol/B4: 11.7273  Sterimol/L: 17.2156 
 
 Surface and Volume Properties
  Accessible surface: 713.633  Positive charged surface: 409.26  Negative charged surface: 304.373  Volume: 397
  Hydrophobic surface: 576.696  Hydrophilic surface: 136.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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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Parent related molecule:


MMs02568397
OTAVA-ZINC01927819