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OTAVA-ZINC01984859

 MMsINC code: MMs02577719
Type: Neutral
Formula: C24H23ClN2O3
SMILES:   Clc1cc(C)c(NC(=O)c2ccc(OC(C(=O)Nc3ccccc3C)C)cc2)cc1
InChI:   InChI=1/C24H23ClN2O3/c1-15-6-4-5-7-21(15)26-23(28)17(3)30-20-11-8-18(9-12-20)24(29)27-22-13-10-19(25)14-16(22)2/h4-14,17H,1-3H3,(H,26,28)(H,27,29)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.912 g/mol  logS: -6.78412  SlogP: 5.61514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213962  Sterimol/B1: 2.21955  Sterimol/B2: 2.9448  Sterimol/B3: 4.09386
  Sterimol/B4: 7.81552  Sterimol/L: 23.5165 
 
 Surface and Volume Properties
  Accessible surface: 724.323  Positive charged surface: 374.62  Negative charged surface: 349.703  Volume: 401.75
  Hydrophobic surface: 639.346  Hydrophilic surface: 84.977
 
 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.