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NCID-ZINC04707098

 MMsINC code: MMs02395276
Type: Neutral
Formula: C26H33Cl2N3O4
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(OCC)=O
InChI:   InChI=1/C26H33Cl2N3O4/c1-3-35-26(34)24(18-21-9-11-22(12-10-21)31(15-13-27)16-14-28)30-25(33)23(29-19(2)32)17-20-7-5-4-6-8-20/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)=141.025 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: 0.158882  Sterimol/B1: 2.29449  Sterimol/B2: 4.81159  Sterimol/B3: 6.09737
  Sterimol/B4: 14.714  Sterimol/L: 18.4627 
 
 Surface and Volume Properties
  Accessible surface: 860.833  Positive charged surface: 485.225  Negative charged surface: 375.607  Volume: 493.875
  Hydrophobic surface: 604.251  Hydrophilic surface: 256.582
 
 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.