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CHEMDIV-ZINC03669217

 MMsINC code: MMs00916358
Type: Neutral
Formula: C31H26IN3O2
SMILES:   Ic1ccc(NC(=O)C(NC(=O)C(c2ccccc2)c2ccccc2)Cc2c3c([nH]c2)cccc3
)cc1
InChI:   InChI=1/C31H26IN3O2/c32-24-15-17-25(18-16-24)34-30(36)28(19-23-20-33-27-14-8-7-13-26(23)27)35-31(37)29(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-18,20,28-29,33H,19H2,(H,34,36)(H,35,37)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.472 g/mol  logS: -8.34216  SlogP: 6.27057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109884  Sterimol/B1: 2.43399  Sterimol/B2: 3.37005  Sterimol/B3: 5.08351
  Sterimol/B4: 12.7405  Sterimol/L: 20.2302 
 
 Surface and Volume Properties
  Accessible surface: 811.534  Positive charged surface: 418.099  Negative charged surface: 390.57  Volume: 501.25
  Hydrophobic surface: 743.727  Hydrophilic surface: 67.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.