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CHEMDIV-ZINC06803487

 MMsINC code: MMs01030641
Type: Neutral
Formula: C21H21N5O3
SMILES:   O=C1N2C(=Nc3c1cc(NC(=O)C(=O)Nc1nccc(c1)C)cc3)CCCCC2
InChI:   InChI=1/C21H21N5O3/c1-13-8-9-22-17(11-13)25-20(28)19(27)23-14-6-7-16-15(12-14)21(29)26-10-4-2-3-5-18(26)24-16/h6-9,11-12H,2-5,10H2,1H3,(H,23,27)(H,22,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.431 g/mol  logS: -4.44709  SlogP: 3.02702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178938  Sterimol/B1: 2.45198  Sterimol/B2: 2.54373  Sterimol/B3: 3.84243
  Sterimol/B4: 7.3225  Sterimol/L: 20.7709 
 
 Surface and Volume Properties
  Accessible surface: 654.039  Positive charged surface: 440.017  Negative charged surface: 214.022  Volume: 360.625
  Hydrophobic surface: 498.38  Hydrophilic surface: 155.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.