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CHEMDIV-ZINC04591393

 MMsINC code: MMs00938601
Type: Neutral
Formula: C20H26N4O6
SMILES:   O=C1N(CCCCCC(=O)NCCNC(=O)C)C(=O)Nc2c1ccc(c2)C(OC)=O
InChI:   InChI=1/C20H26N4O6/c1-13(25)21-9-10-22-17(26)6-4-3-5-11-24-18(27)15-8-7-14(19(28)30-2)12-16(15)23-20(24)29/h7-8,12H,3-6,9-11H2,1-2H3,(H,21,25)(H,22,26)(H,23,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.2782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.45 g/mol  logS: -3.05337  SlogP: 1.2736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225725  Sterimol/B1: 2.58102  Sterimol/B2: 3.2651  Sterimol/B3: 4.41835
  Sterimol/B4: 6.30134  Sterimol/L: 26.8182 
 
 Surface and Volume Properties
  Accessible surface: 748.565  Positive charged surface: 529.115  Negative charged surface: 219.45  Volume: 390.125
  Hydrophobic surface: 513.805  Hydrophilic surface: 234.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.