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IBS-ZINC02355384

 MMsINC code: MMs01841690
Type: Neutral
Formula: C24H25N5O
SMILES:   O=C(Nc1ccc(NC=2n3ncc(c3N=C(C=2)C(C)(C)C)-c2ccccc2)cc1)C
InChI:   InChI=1/C24H25N5O/c1-16(30)26-18-10-12-19(13-11-18)27-22-14-21(24(2,3)4)28-23-20(15-25-29(22)23)17-8-6-5-7-9-17/h5-15,27H,1-4H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=152.687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.498 g/mol  logS: -6.0973  SlogP: 5.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834864  Sterimol/B1: 2.85843  Sterimol/B2: 4.58699  Sterimol/B3: 5.34987
  Sterimol/B4: 7.23569  Sterimol/L: 17.9425 
 
 Surface and Volume Properties
  Accessible surface: 698.18  Positive charged surface: 442.974  Negative charged surface: 255.206  Volume: 399.375
  Hydrophobic surface: 564.01  Hydrophilic surface: 134.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.