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CHEMDIV-ZINC07001397

 MMsINC code: MMs01069597
Type: Neutral
Formula: C18H20N4O4
SMILES:   o1c2ncnc(N3CCOCC3)c2c(C(=O)N(Cc2occc2)C)c1C
InChI:   InChI=1/C18H20N4O4/c1-12-14(18(23)21(2)10-13-4-3-7-25-13)15-16(19-11-20-17(15)26-12)22-5-8-24-9-6-22/h3-4,7,11H,5-6,8-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.382 g/mol  logS: -4.90072  SlogP: 2.49942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152573  Sterimol/B1: 2.48932  Sterimol/B2: 3.35712  Sterimol/B3: 4.40955
  Sterimol/B4: 7.83675  Sterimol/L: 14.3552 
 
 Surface and Volume Properties
  Accessible surface: 557.879  Positive charged surface: 392.622  Negative charged surface: 163.082  Volume: 330.75
  Hydrophobic surface: 420.731  Hydrophilic surface: 137.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.