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NCID-ZINC05614697

 MMsINC code: MMs02480503
Type: Neutral
Formula: C26H33Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C)C(=O)NC(Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C26H33Cl2N3O4/c1-3-35-26(34)24(18-20-7-5-4-6-8-20)30-25(33)23(29-19(2)32)17-21-9-11-22(12-10-21)31(15-13-27)16-14-28/h4-12,23-24H,3,13-18H2,1-2H3,(H,29,32)(H,30,33)/t23-,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.473 g/mol  logS: -5.79513  SlogP: 3.30834  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0972564  Sterimol/B1: 3.20255  Sterimol/B2: 3.77301  Sterimol/B3: 6.20402
  Sterimol/B4: 8.79916  Sterimol/L: 20.3037 
 
 Surface and Volume Properties
  Accessible surface: 846.925  Positive charged surface: 478.061  Negative charged surface: 368.864  Volume: 496.75
  Hydrophobic surface: 584.971  Hydrophilic surface: 261.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.