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PUBCHEM-ZINC05328656

 MMsINC code: MMs03240722
Type: Neutral
Formula: C21H20N4
SMILES:   n1n(nc2c1cccc2)C(c1ccc(N(C)C)cc1)c1ccccc1
InChI:   InChI=1/C21H20N4/c1-24(2)18-14-12-17(13-15-18)21(16-8-4-3-5-9-16)25-22-19-10-6-7-11-20(19)23-25/h3-15,21H,1-2H3/t21-/m1/s1

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Potential Energy
Epot(MMFF94)=143.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.419 g/mol  logS: -4.51388  SlogP: 4.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188645  Sterimol/B1: 3.38127  Sterimol/B2: 4.14713  Sterimol/B3: 5.15322
  Sterimol/B4: 8.08814  Sterimol/L: 15.1296 
 
 Surface and Volume Properties
  Accessible surface: 601.84  Positive charged surface: 387.556  Negative charged surface: 214.285  Volume: 334.5
  Hydrophobic surface: 567.1  Hydrophilic surface: 34.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.