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NIH-ZINC04383600

 MMsINC code: MMs02534920
Type: Neutral
Formula: C24H34N6O4
SMILES:   O(C)c1nc(nc(OC)n1)N1CCC(NC(=O)C(NC(=O)C)Cc2ccc(cc2)C(C)C)CC1
InChI:   InChI=1/C24H34N6O4/c1-15(2)18-8-6-17(7-9-18)14-20(25-16(3)31)21(32)26-19-10-12-30(13-11-19)22-27-23(33-4)29-24(28-22)34-5/h6-9,15,19-20H,10-14H2,1-5H3,(H,25,31)(H,26,32)/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=69.8891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 470.574 g/mol  logS: -6.5222  SlogP: 1.84457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048397  Sterimol/B1: 2.58944  Sterimol/B2: 3.92652  Sterimol/B3: 5.36461
  Sterimol/B4: 8.08052  Sterimol/L: 23.3686 
 
 Surface and Volume Properties
  Accessible surface: 815.271  Positive charged surface: 614.407  Negative charged surface: 200.864  Volume: 457.25
  Hydrophobic surface: 616.4  Hydrophilic surface: 198.871
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules: no related molecules available.