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ENAMINE-ZINC03419795

 MMsINC code: MMs01431218
Type: Neutral
Formula: C19H22N4O5
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)NC(=O)NCC(C)C)=O)CCC2
InChI:   InChI=1/C19H22N4O5/c1-11(2)9-20-19(27)22-16(24)10-28-18(26)12-5-6-13-14(8-12)21-15-4-3-7-23(15)17(13)25/h5-6,8,11H,3-4,7,9-10H2,1-2H3,(H2,20,22,24,27)

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Potential Energy
Epot(MMFF94)=41.7257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.408 g/mol  logS: -3.83157  SlogP: 1.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00863905  Sterimol/B1: 2.37497  Sterimol/B2: 3.18071  Sterimol/B3: 3.82796
  Sterimol/B4: 5.34582  Sterimol/L: 23.9426 
 
 Surface and Volume Properties
  Accessible surface: 684.359  Positive charged surface: 462.026  Negative charged surface: 222.334  Volume: 354.25
  Hydrophobic surface: 442.786  Hydrophilic surface: 241.573
 
 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.