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CHEMDIV-ZINC06809086

 MMsINC code: MMs01036597
Type: Neutral
Formula: C22H28N4O3
SMILES:   O(C)c1ccccc1-c1nn2c(N(CC)C(C)=C(CCC(=O)NC(C)C)C2=O)c1
InChI:   InChI=1/C22H28N4O3/c1-6-25-15(4)16(11-12-20(27)23-14(2)3)22(28)26-21(25)13-18(24-26)17-9-7-8-10-19(17)29-5/h7-10,13-14H,6,11-12H2,1-5H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=112.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.491 g/mol  logS: -4.44167  SlogP: 3.6176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0384287  Sterimol/B1: 2.39236  Sterimol/B2: 2.53267  Sterimol/B3: 4.84521
  Sterimol/B4: 10.0434  Sterimol/L: 20.1716 
 
 Surface and Volume Properties
  Accessible surface: 700.387  Positive charged surface: 476.164  Negative charged surface: 224.223  Volume: 394.625
  Hydrophobic surface: 532.171  Hydrophilic surface: 168.216
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.