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CHEMDIV-ZINC04873241

 MMsINC code: MMs00959057
Type: Neutral
Formula: C22H21N5O3
SMILES:   O=C1N(CCc2ccccc2)C(=O)N(c2c1cccc2)CC(=O)Nc1n[nH]c(c1)C
InChI:   InChI=1/C22H21N5O3/c1-15-13-19(25-24-15)23-20(28)14-27-18-10-6-5-9-17(18)21(29)26(22(27)30)12-11-16-7-3-2-4-8-16/h2-10,13H,11-12,14H2,1H3,(H2,23,24,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.442 g/mol  logS: -4.61241  SlogP: 2.98169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886137  Sterimol/B1: 2.20233  Sterimol/B2: 2.7021  Sterimol/B3: 6.17963
  Sterimol/B4: 10.0331  Sterimol/L: 18.1303 
 
 Surface and Volume Properties
  Accessible surface: 675.517  Positive charged surface: 402.23  Negative charged surface: 273.287  Volume: 378.25
  Hydrophobic surface: 505.638  Hydrophilic surface: 169.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.