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IBS-ZINC05203946

 MMsINC code: MMs01929222
Type: Neutral
Formula: C23H23N5O
SMILES:   O=C(Nc1ccc(NC=2n3ncc(c3N=C(C=2)C(C)C)-c2ccccc2)cc1)C
InChI:   InChI=1/C23H23N5O/c1-15(2)21-13-22(26-19-11-9-18(10-12-19)25-16(3)29)28-23(27-21)20(14-24-28)17-7-5-4-6-8-17/h4-15,26H,1-3H3,(H,25,29)

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Potential Energy
Epot(MMFF94)=144.53 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.471 g/mol  logS: -5.89553  SlogP: 5.1611  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103326  Sterimol/B1: 3.32347  Sterimol/B2: 3.53694  Sterimol/B3: 4.61103
  Sterimol/B4: 8.67735  Sterimol/L: 16.9772 
 
 Surface and Volume Properties
  Accessible surface: 681.272  Positive charged surface: 435.017  Negative charged surface: 246.255  Volume: 383.125
  Hydrophobic surface: 558.991  Hydrophilic surface: 122.281
 
 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.