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CHEMDIV-ZINC06729154

 MMsINC code: MMs01003187
Type: Neutral
Formula: C20H18N4O
SMILES:   Oc1ccccc1-c1nc2n(C=CC=N2)c1Nc1cc(C)c(cc1)C
InChI:   InChI=1/C20H18N4O/c1-13-8-9-15(12-14(13)2)22-19-18(16-6-3-4-7-17(16)25)23-20-21-10-5-11-24(19)20/h3-12,22,25H,1-2H3

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Potential Energy
Epot(MMFF94)=131.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.391 g/mol  logS: -5.97575  SlogP: 4.80274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.156082  Sterimol/B1: 2.51676  Sterimol/B2: 5.42131  Sterimol/B3: 6.54056
  Sterimol/B4: 7.11119  Sterimol/L: 13.0306 
 
 Surface and Volume Properties
  Accessible surface: 581.744  Positive charged surface: 358.069  Negative charged surface: 223.675  Volume: 322.375
  Hydrophobic surface: 461.3  Hydrophilic surface: 120.444
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.