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ANALYTICONDISCOVERY-ZINC04260957

 MMsINC code: MMs00034912
Type: Neutral
Formula: C19H23N5O4
SMILES:   O1C2C(OCC2n2nnc(c2)-c2ccccc2)C(NC(=O)N2CCOCC2)C1
InChI:   InChI=1/C19H23N5O4/c25-19(23-6-8-26-9-7-23)20-15-11-27-18-16(12-28-17(15)18)24-10-14(21-22-24)13-4-2-1-3-5-13/h1-5,10,15-18H,6-9,11-12H2,(H,20,25)/t15-,16-,17+,18+/m0/s1

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Potential Energy
Epot(MMFF94)=90.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.424 g/mol  logS: -2.41261  SlogP: 0.7897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486843  Sterimol/B1: 2.56867  Sterimol/B2: 3.44195  Sterimol/B3: 4.15722
  Sterimol/B4: 7.83994  Sterimol/L: 19.1529 
 
 Surface and Volume Properties
  Accessible surface: 654.975  Positive charged surface: 453.541  Negative charged surface: 201.433  Volume: 353.125
  Hydrophobic surface: 527.082  Hydrophilic surface: 127.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.