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CHEMDIV-ZINC02942738

 MMsINC code: MMs00895777
Type: Neutral
Formula: C22H26N4O3
SMILES:   O(C)c1ccccc1N1N=C(c2c(cccc2)C1=O)C(=O)NCCN(CC)CC
InChI:   InChI=1/C22H26N4O3/c1-4-25(5-2)15-14-23-21(27)20-16-10-6-7-11-17(16)22(28)26(24-20)18-12-8-9-13-19(18)29-3/h6-13H,4-5,14-15H2,1-3H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=143.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.475 g/mol  logS: -4.68458  SlogP: 2.5177  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.084107  Sterimol/B1: 2.96845  Sterimol/B2: 4.80951  Sterimol/B3: 5.60876
  Sterimol/B4: 9.10603  Sterimol/L: 15.9567 
 
 Surface and Volume Properties
  Accessible surface: 689.688  Positive charged surface: 474.445  Negative charged surface: 215.243  Volume: 387.25
  Hydrophobic surface: 570.33  Hydrophilic surface: 119.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00895778
CHEMDIV-ZINC02942738