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PUBCHEM-ZINC02858994

 MMsINC code: MMs02943013
Type: Neutral
Formula: C22H22N4O3
SMILES:   OC(=O)C(NCc1cccnc1)CC(=O)NN(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N4O3/c27-21(14-20(22(28)29)24-16-17-8-7-13-23-15-17)25-26(18-9-3-1-4-10-18)19-11-5-2-6-12-19/h1-13,15,20,24H,14,16H2,(H,25,27)(H,28,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.443 g/mol  logS: -3.33816  SlogP: 3.1504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190558  Sterimol/B1: 2.26927  Sterimol/B2: 2.50845  Sterimol/B3: 6.48563
  Sterimol/B4: 9.7571  Sterimol/L: 14.4113 
 
 Surface and Volume Properties
  Accessible surface: 664.227  Positive charged surface: 419.549  Negative charged surface: 244.678  Volume: 378.375
  Hydrophobic surface: 527.412  Hydrophilic surface: 136.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.