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CHEMBRIDGE-ZINC04857982

 MMsINC code: MMs00804160
Type: Neutral
Formula: C20H21N3O2
SMILES:   O(C)c1ccc(cc1)C(=O)Nc1nn(Cc2cc(ccc2)C)c(c1)C
InChI:   InChI=1/C20H21N3O2/c1-14-5-4-6-16(11-14)13-23-15(2)12-19(22-23)21-20(24)17-7-9-18(25-3)10-8-17/h4-12H,13H2,1-3H3,(H,21,22,24)

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Potential Energy
Epot(MMFF94)=85.0515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.407 g/mol  logS: -4.60177  SlogP: 4.07554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0549069  Sterimol/B1: 2.43702  Sterimol/B2: 5.04518  Sterimol/B3: 5.26382
  Sterimol/B4: 6.11847  Sterimol/L: 19.7005 
 
 Surface and Volume Properties
  Accessible surface: 621.32  Positive charged surface: 394.538  Negative charged surface: 226.782  Volume: 336.875
  Hydrophobic surface: 529.752  Hydrophilic surface: 91.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.