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NCID-ZINC01703505

 MMsINC code: MMs02332541
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-/m0/s1

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Potential Energy
Epot(MMFF94)=126.237 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: 0.0487497  Sterimol/B1: 2.065  Sterimol/B2: 3.95085  Sterimol/B3: 5.46726
  Sterimol/B4: 6.4403  Sterimol/L: 20.6941 
 
 Surface and Volume Properties
  Accessible surface: 684.64  Positive charged surface: 452.986  Negative charged surface: 231.654  Volume: 363.25
  Hydrophobic surface: 437.607  Hydrophilic surface: 247.033
 
 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.