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OTAVA-ZINC01984855

 MMsINC code: MMs02577715
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1cccc(NC(=O)C(Oc2ccc(cc2)C(=O)NCc2ccccc2)C)c1C
InChI:   InChI=1/C24H23ClN2O3/c1-16-21(25)9-6-10-22(16)27-23(28)17(2)30-20-13-11-19(12-14-20)24(29)26-15-18-7-4-3-5-8-18/h3-14,17H,15H2,1-2H3,(H,26,29)(H,27,28)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -6.56769  SlogP: 5.25082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445708  Sterimol/B1: 2.9635  Sterimol/B2: 3.16857  Sterimol/B3: 5.05288
  Sterimol/B4: 8.07429  Sterimol/L: 20.9626 
 
 Surface and Volume Properties
  Accessible surface: 730.494  Positive charged surface: 382.82  Negative charged surface: 347.674  Volume: 406.25
  Hydrophobic surface: 623.769  Hydrophilic surface: 106.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.