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IBS-ZINC04937825

 MMsINC code: MMs01908430
Type: Tautomer
Formula: C23H25ClN2O3
SMILES:   Clc1ccc(cc1)C\1N(CCN(CC)CC)C(=O)C(=O)/C/1=C(/O)\c1ccccc1
InChI:   InChI=1/C23H25ClN2O3/c1-3-25(4-2)14-15-26-20(16-10-12-18(24)13-11-16)19(22(28)23(26)29)21(27)17-8-6-5-7-9-17/h5-13,20,27H,3-4,14-15H2,1-2H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.9621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.917 g/mol  logS: -5.1492  SlogP: 4.199  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.207173  Sterimol/B1: 3.61101  Sterimol/B2: 5.04064  Sterimol/B3: 5.66971
  Sterimol/B4: 8.32188  Sterimol/L: 15.4302 
 
 Surface and Volume Properties
  Accessible surface: 666.483  Positive charged surface: 385.866  Negative charged surface: 280.618  Volume: 395.5
  Hydrophobic surface: 504.625  Hydrophilic surface: 161.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs01908427
IBS-ZINC04937825