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PUBCHEM-ZINC04680974

 MMsINC code: MMs03155055
Type: Neutral
Formula: C20H27ClN4O4
SMILES:   Clc1cc2cc([nH]c2cc1)C(=O)NNC(=O)CCC(=O)NCCCOCCCC
InChI:   InChI=1/C20H27ClN4O4/c1-2-3-10-29-11-4-9-22-18(26)7-8-19(27)24-25-20(28)17-13-14-12-15(21)5-6-16(14)23-17/h5-6,12-13,23H,2-4,7-11H2,1H3,(H,22,26)(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=40.7075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.913 g/mol  logS: -4.31763  SlogP: 2.6855  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00420785  Sterimol/B1: 2.37565  Sterimol/B2: 2.37605  Sterimol/B3: 3.28138
  Sterimol/B4: 5.64578  Sterimol/L: 29.9451 
 
 Surface and Volume Properties
  Accessible surface: 789.74  Positive charged surface: 502.815  Negative charged surface: 281.262  Volume: 396.625
  Hydrophobic surface: 584.83  Hydrophilic surface: 204.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.