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IBS-ZINC01159079

 MMsINC code: MMs01761865
Type: Neutral
Formula: C26H23ClN2O3
SMILES:   Clc1ccc(cc1)C(=O)C1C(N(Cc2cccnc2)C(=O)C1=O)c1ccc(cc1)C(C)C
InChI:   InChI=1/C26H23ClN2O3/c1-16(2)18-5-7-19(8-6-18)23-22(24(30)20-9-11-21(27)12-10-20)25(31)26(32)29(23)15-17-4-3-13-28-14-17/h3-14,16,22-23H,15H2,1-2H3/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.934 g/mol  logS: -6.50935  SlogP: 5.372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151808  Sterimol/B1: 3.76842  Sterimol/B2: 4.9715  Sterimol/B3: 7.20864
  Sterimol/B4: 9.02964  Sterimol/L: 15.2111 
 
 Surface and Volume Properties
  Accessible surface: 719.955  Positive charged surface: 389.429  Negative charged surface: 330.526  Volume: 422.375
  Hydrophobic surface: 570.158  Hydrophilic surface: 149.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.