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CHEMDIV-ZINC06747873

 MMsINC code: MMs01010187
Type: Neutral
Formula: C20H20N4O2
SMILES:   O(C)c1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1cccnc1
InChI:   InChI=1/C20H20N4O2/c1-3-11-24-19(14-5-4-10-21-12-14)16-17(22-23-18(16)20(24)25)13-6-8-15(26-2)9-7-13/h4-10,12,19H,3,11H2,1-2H3,(H,22,23)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=87.6974 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.406 g/mol  logS: -3.62068  SlogP: 3.531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175645  Sterimol/B1: 2.51968  Sterimol/B2: 3.60059  Sterimol/B3: 6.93574
  Sterimol/B4: 7.25475  Sterimol/L: 16.0684 
 
 Surface and Volume Properties
  Accessible surface: 597.344  Positive charged surface: 411.591  Negative charged surface: 185.753  Volume: 337.125
  Hydrophobic surface: 443.14  Hydrophilic surface: 154.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.