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PUBCHEM-ZINC04681880

 MMsINC code: MMs03155444
Type: Neutral
Formula: C20H19ClN4O4
SMILES:   Clc1cc(NC(=O)COCC(=O)NNC(=O)c2[nH]c3c(c2)cccc3)ccc1C
InChI:   InChI=1/C20H19ClN4O4/c1-12-6-7-14(9-15(12)21)22-18(26)10-29-11-19(27)24-25-20(28)17-8-13-4-2-3-5-16(13)23-17/h2-9,23H,10-11H2,1H3,(H,22,26)(H,24,27)(H,25,28)

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Potential Energy
Epot(MMFF94)=113.063 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.849 g/mol  logS: -5.29215  SlogP: 2.54602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00622319  Sterimol/B1: 2.64371  Sterimol/B2: 2.71838  Sterimol/B3: 3.48066
  Sterimol/B4: 6.76457  Sterimol/L: 24.3434 
 
 Surface and Volume Properties
  Accessible surface: 715.268  Positive charged surface: 387.241  Negative charged surface: 322.663  Volume: 370
  Hydrophobic surface: 526.016  Hydrophilic surface: 189.252
 
 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.