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CHEMDIV-ZINC03626133

 MMsINC code: MMs00911962
Type: Neutral
Formula: C19H24N4O4
SMILES:   O(C)c1ccc(cc1)C(NC(=O)c1nccnc1)C(=O)NCCCOCC
InChI:   InChI=1/C19H24N4O4/c1-3-27-12-4-9-22-19(25)17(14-5-7-15(26-2)8-6-14)23-18(24)16-13-20-10-11-21-16/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=103.504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -1.83012  SlogP: 1.5946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648345  Sterimol/B1: 3.58215  Sterimol/B2: 4.26779  Sterimol/B3: 5.26653
  Sterimol/B4: 8.32621  Sterimol/L: 20.058 
 
 Surface and Volume Properties
  Accessible surface: 704.598  Positive charged surface: 545.948  Negative charged surface: 158.65  Volume: 361.75
  Hydrophobic surface: 562.134  Hydrophilic surface: 142.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.