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IFLAB-ZINC04272753

 MMsINC code: MMs02033210
Type: Neutral
Formula: C19H24N6O
SMILES:   O1C(CN(CC1C)c1nc(Nc2ccccc2C)c2c(n1)n(nc2)C)C
InChI:   InChI=1/C19H24N6O/c1-12-7-5-6-8-16(12)21-17-15-9-20-24(4)18(15)23-19(22-17)25-10-13(2)26-14(3)11-25/h5-9,13-14H,10-11H2,1-4H3,(H,21,22,23)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.442 g/mol  logS: -4.79607  SlogP: 3.38812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0633758  Sterimol/B1: 2.56075  Sterimol/B2: 3.91425  Sterimol/B3: 6.46602
  Sterimol/B4: 7.41061  Sterimol/L: 14.2705 
 
 Surface and Volume Properties
  Accessible surface: 602.316  Positive charged surface: 441.514  Negative charged surface: 155.513  Volume: 347.5
  Hydrophobic surface: 497.116  Hydrophilic surface: 105.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.