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CHEMBRIDGE-ZINC02229892

 MMsINC code: MMs00704970
Type: Neutral
Formula: C19H22N4O4
SMILES:   o1cccc1C1CC(=O)c2c(nc(nc2)N2CCN(CC2)C(OCC)=O)C1
InChI:   InChI=1/C19H22N4O4/c1-2-26-19(25)23-7-5-22(6-8-23)18-20-12-14-15(21-18)10-13(11-16(14)24)17-4-3-9-27-17/h3-4,9,12-13H,2,5-8,10-11H2,1H3/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.409 g/mol  logS: -3.41546  SlogP: 2.26077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418604  Sterimol/B1: 2.61702  Sterimol/B2: 2.65398  Sterimol/B3: 4.6505
  Sterimol/B4: 7.60618  Sterimol/L: 19.5845 
 
 Surface and Volume Properties
  Accessible surface: 645.329  Positive charged surface: 469.128  Negative charged surface: 176.201  Volume: 345
  Hydrophobic surface: 510.213  Hydrophilic surface: 135.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.