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NCID-ZINC01703506

 MMsINC code: MMs02332542
Type: Neutral
Formula: C19H24N4O5
SMILES:   O(C(C)(C)C)C(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CO)C
InChI:   InChI=1/C19H24N4O5/c1-11(18(27)28-19(2,3)4)21-17(26)15(10-24)23-16(25)14-9-20-12-7-5-6-8-13(12)22-14/h5-9,11,15,24H,10H2,1-4H3,(H,21,26)(H,23,25)/t11-,15+/m1/s1

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Potential Energy
Epot(MMFF94)=126.267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.424 g/mol  logS: -2.67017  SlogP: 0.5669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572571  Sterimol/B1: 2.78745  Sterimol/B2: 3.8107  Sterimol/B3: 5.5667
  Sterimol/B4: 6.04277  Sterimol/L: 20.6814 
 
 Surface and Volume Properties
  Accessible surface: 683.584  Positive charged surface: 456.145  Negative charged surface: 227.439  Volume: 364.375
  Hydrophobic surface: 439.593  Hydrophilic surface: 243.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.