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IFLAB-ZINC04304167

 MMsINC code: MMs02037501
Type: Neutral
Formula: C23H25N5O2
SMILES:   O(C)c1ccccc1C(=O)N1CCN(CC1)c1nnc(Nc2ccc(cc2)C)cc1
InChI:   InChI=1/C23H25N5O2/c1-17-7-9-18(10-8-17)24-21-11-12-22(26-25-21)27-13-15-28(16-14-27)23(29)19-5-3-4-6-20(19)30-2/h3-12H,13-16H2,1-2H3,(H,24,25)

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Potential Energy
Epot(MMFF94)=191.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.486 g/mol  logS: -4.79743  SlogP: 3.49962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615784  Sterimol/B1: 3.403  Sterimol/B2: 4.1594  Sterimol/B3: 4.39642
  Sterimol/B4: 7.55137  Sterimol/L: 19.5422 
 
 Surface and Volume Properties
  Accessible surface: 701.698  Positive charged surface: 480.961  Negative charged surface: 220.738  Volume: 391.375
  Hydrophobic surface: 608.905  Hydrophilic surface: 92.793
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.