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CHEMDIV-ZINC02917302

 MMsINC code: MMs00890770
Type: Neutral
Formula: C22H28N4O2
SMILES:   O=C1N2C(=Nc3n(C)c(cc13)C(=O)NC1CC(CC(C1)C)(C)C)C(=CC=C2)C
InChI:   InChI=1/C22H28N4O2/c1-13-9-15(12-22(3,4)11-13)23-20(27)17-10-16-19(25(17)5)24-18-14(2)7-6-8-26(18)21(16)28/h6-8,10,13,15H,9,11-12H2,1-5H3,(H,23,27)/t13-,15+/m0/s1

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Potential Energy
Epot(MMFF94)=70.0965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.99398  SlogP: 4.2883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0534038  Sterimol/B1: 2.8264  Sterimol/B2: 3.68688  Sterimol/B3: 5.04949
  Sterimol/B4: 6.45352  Sterimol/L: 18.6927 
 
 Surface and Volume Properties
  Accessible surface: 659.808  Positive charged surface: 436.861  Negative charged surface: 222.946  Volume: 376.625
  Hydrophobic surface: 520.619  Hydrophilic surface: 139.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.