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CHEMBRIDGE-ZINC00940143

 MMsINC code: MMs00646198
Type: Neutral
Formula: C24H19IN2O3
SMILES:   Ic1cc(C)c(NC(=O)C(N2C(=O)c3c(cccc3)C2=O)Cc2ccccc2)cc1
InChI:   InChI=1/C24H19IN2O3/c1-15-13-17(25)11-12-20(15)26-22(28)21(14-16-7-3-2-4-8-16)27-23(29)18-9-5-6-10-19(18)24(27)30/h2-13,21H,14H2,1H3,(H,26,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.451 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.331 g/mol  logS: -6.91252  SlogP: 4.44559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110856  Sterimol/B1: 2.63776  Sterimol/B2: 5.18951  Sterimol/B3: 5.40521
  Sterimol/B4: 7.33526  Sterimol/L: 17.1919 
 
 Surface and Volume Properties
  Accessible surface: 683.541  Positive charged surface: 318.867  Negative charged surface: 364.674  Volume: 402.5
  Hydrophobic surface: 613.462  Hydrophilic surface: 70.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.