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IBS-ZINC05485722

 MMsINC code: MMs01952963
Type: Neutral
Formula: C21H20N4
SMILES:   n12ncc(c1N=C(C=C2Nc1cc(C)c(cc1)C)C)-c1ccccc1
InChI:   InChI=1/C21H20N4/c1-14-9-10-18(11-15(14)2)24-20-12-16(3)23-21-19(13-22-25(20)21)17-7-5-4-6-8-17/h4-13,24H,1-3H3

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Potential Energy
Epot(MMFF94)=130.904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -6.23038  SlogP: 5.18344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117932  Sterimol/B1: 2.37753  Sterimol/B2: 3.67732  Sterimol/B3: 4.38481
  Sterimol/B4: 8.07228  Sterimol/L: 16.1866 
 
 Surface and Volume Properties
  Accessible surface: 601.311  Positive charged surface: 371.02  Negative charged surface: 230.291  Volume: 335.5
  Hydrophobic surface: 560.776  Hydrophilic surface: 40.535
 
 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.