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CHEMDIV-ZINC04873150

 MMsINC code: MMs00959045
Type: Neutral
Formula: C21H19N5O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)Nc2nc3cc(NC(=O)CC)c(cc3nc12)C
InChI:   InChI=1/C21H19N5O3/c1-3-17(27)22-14-10-16-15(9-12(14)2)23-18-19(24-16)25-21(29)26(20(18)28)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3,(H,22,27)(H,24,25,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.415 g/mol  logS: -3.93488  SlogP: 3.74102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057973  Sterimol/B1: 2.15542  Sterimol/B2: 3.839  Sterimol/B3: 4.55338
  Sterimol/B4: 7.94158  Sterimol/L: 18.5743 
 
 Surface and Volume Properties
  Accessible surface: 649.722  Positive charged surface: 407.072  Negative charged surface: 242.65  Volume: 356.125
  Hydrophobic surface: 433.563  Hydrophilic surface: 216.159
 
 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.