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IBS-ZINC05240827

 MMsINC code: MMs01933158
Type: Neutral
Formula: C23H25N5
SMILES:   n12ncc(c1N=C(C=C2Nc1ccc(N(C)C)cc1)C(C)C)-c1ccccc1
InChI:   InChI=1/C23H25N5/c1-16(2)21-14-22(25-18-10-12-19(13-11-18)27(3)4)28-23(26-21)20(15-24-28)17-8-6-5-7-9-17/h5-16,25H,1-4H3

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Potential Energy
Epot(MMFF94)=144.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.488 g/mol  logS: -5.61349  SlogP: 5.2687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105805  Sterimol/B1: 3.50215  Sterimol/B2: 3.78757  Sterimol/B3: 4.5518
  Sterimol/B4: 8.71688  Sterimol/L: 17.0008 
 
 Surface and Volume Properties
  Accessible surface: 676.818  Positive charged surface: 479.765  Negative charged surface: 197.053  Volume: 383.625
  Hydrophobic surface: 604.704  Hydrophilic surface: 72.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.