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ANALYTICONDISCOVERY-ZINC04260824

 MMsINC code: MMs00034813
Type: Neutral
Formula: C21H26N4O4
SMILES:   O1C2C(OCC2OC(=O)NC2CCCCC2)C(n2nnc(c2)-c2ccccc2)C1
InChI:   InChI=1/C21H26N4O4/c26-21(22-15-9-5-2-6-10-15)29-18-13-28-19-17(12-27-20(18)19)25-11-16(23-24-25)14-7-3-1-4-8-14/h1,3-4,7-8,11,15,17-20H,2,5-6,9-10,12-13H2,(H,22,26)/t17-,18+,19+,20+/m0/s1

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Potential Energy
Epot(MMFF94)=70.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.93386  SlogP: 2.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295732  Sterimol/B1: 2.75331  Sterimol/B2: 3.32269  Sterimol/B3: 4.11857
  Sterimol/B4: 7.07667  Sterimol/L: 21.9559 
 
 Surface and Volume Properties
  Accessible surface: 697.978  Positive charged surface: 474.685  Negative charged surface: 223.293  Volume: 377.5
  Hydrophobic surface: 566.519  Hydrophilic surface: 131.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.