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NCID-ZINC04773953

 MMsINC code: MMs02403601
Type: Neutral
Formula: C26H32Cl2N4O6
SMILES:   ClCCN(CCCl)c1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccc([N+](=O)[O-])
cc1)C(OCC)=O
InChI:   InChI=1/C26H32Cl2N4O6/c1-3-38-26(35)24(17-20-4-8-21(9-5-20)31(14-12-27)15-13-28)30-25(34)23(29-18(2)33)16-19-6-10-22(11-7-19)32(36)37/h4-11,23-24H,3,12-17H2,1-2H3,(H,29,33)(H,30,34)/t23-,24+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.47 g/mol  logS: -6.58536  SlogP: 3.21654  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.15971  Sterimol/B1: 2.53331  Sterimol/B2: 4.16214  Sterimol/B3: 5.6709
  Sterimol/B4: 14.0369  Sterimol/L: 17.7263 
 
 Surface and Volume Properties
  Accessible surface: 867.874  Positive charged surface: 446.925  Negative charged surface: 420.949  Volume: 511.625
  Hydrophobic surface: 527.345  Hydrophilic surface: 340.529
 
 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.