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CHEMSTAR-ZINC04122897

 MMsINC code: MMs01107524
Type: Neutral
Formula: C31H36ClN3O4
SMILES:   Clc1cc(NC(=O)c2cc(OCCCC)ccc2)ccc1N1CCN(CC1)C(=O)c1ccc(OCCC)c
c1
InChI:   InChI=1/C31H36ClN3O4/c1-3-5-20-39-27-8-6-7-24(21-27)30(36)33-25-11-14-29(28(32)22-25)34-15-17-35(18-16-34)31(37)23-9-12-26(13-10-23)38-19-4-2/h6-14,21-22H,3-5,15-20H2,1-2H3,(H,33,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=216.443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 550.099 g/mol  logS: -7.67383  SlogP: 6.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033285  Sterimol/B1: 3.5079  Sterimol/B2: 3.95688  Sterimol/B3: 5.75247
  Sterimol/B4: 10.235  Sterimol/L: 26.1898 
 
 Surface and Volume Properties
  Accessible surface: 947.118  Positive charged surface: 612.506  Negative charged surface: 334.612  Volume: 532.125
  Hydrophobic surface: 806.24  Hydrophilic surface: 140.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.