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IBS-ZINC02202586

 MMsINC code: MMs01801191
Type: Neutral
Formula: C24H26N4
SMILES:   n12ncc(c1N=C(C=C2NC(C)c1ccccc1)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C24H26N4/c1-17(18-11-7-5-8-12-18)26-22-15-21(24(2,3)4)27-23-20(16-25-28(22)23)19-13-9-6-10-14-19/h5-17,26H,1-4H3/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=132.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.5 g/mol  logS: -6.1591  SlogP: 5.927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753258  Sterimol/B1: 2.10211  Sterimol/B2: 5.43015  Sterimol/B3: 5.5886
  Sterimol/B4: 6.03294  Sterimol/L: 18.3358 
 
 Surface and Volume Properties
  Accessible surface: 674.575  Positive charged surface: 411.042  Negative charged surface: 263.533  Volume: 386.125
  Hydrophobic surface: 582.481  Hydrophilic surface: 92.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.