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OTAVA-ZINC01775419

 MMsINC code: MMs02562002
Type: Neutral
Formula: C26H23ClN2O3
SMILES:   Clc1ccc(cc1)COc1ccc(Nc2c3c(ncc2C(OCC)=O)c(ccc3)C)cc1
InChI:   InChI=1/C26H23ClN2O3/c1-3-31-26(30)23-15-28-24-17(2)5-4-6-22(24)25(23)29-20-11-13-21(14-12-20)32-16-18-7-9-19(27)10-8-18/h4-15H,3,16H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 446.934 g/mol  logS: -7.01572  SlogP: 6.96232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.096824  Sterimol/B1: 2.48804  Sterimol/B2: 3.51479  Sterimol/B3: 6.01714
  Sterimol/B4: 12.1551  Sterimol/L: 19.641 
 
 Surface and Volume Properties
  Accessible surface: 757.501  Positive charged surface: 454.69  Negative charged surface: 300.23  Volume: 424.625
  Hydrophobic surface: 675.908  Hydrophilic surface: 81.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.