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CHEMDIV-ZINC04116370

 MMsINC code: MMs00927670
Type: Neutral
Formula: C24H25N3O
SMILES:   O=C1n2nc(cc2NC(C)=C1Cc1ccccc1)-c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C24H25N3O/c1-16-20(14-17-8-6-5-7-9-17)23(28)27-22(25-16)15-21(26-27)18-10-12-19(13-11-18)24(2,3)4/h5-13,15,25H,14H2,1-4H3

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Potential Energy
Epot(MMFF94)=130.285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.484 g/mol  logS: -7.19125  SlogP: 5.42997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0431398  Sterimol/B1: 2.52478  Sterimol/B2: 3.76217  Sterimol/B3: 3.82266
  Sterimol/B4: 8.1111  Sterimol/L: 18.9247 
 
 Surface and Volume Properties
  Accessible surface: 649.369  Positive charged surface: 377.049  Negative charged surface: 272.32  Volume: 377.625
  Hydrophobic surface: 527.759  Hydrophilic surface: 121.61
 
 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.