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PHARMEK-ZINC01797614

 MMsINC code: MMs02622162
Type: Tautomer
Formula: C24H20N4O4
SMILES:   o1c2c(cc1/C(/O)=C/1\C(N(CCCn3ccnc3)C(=O)C\1=O)c1ccncc1)cccc2
InChI:   InChI=1/C24H20N4O4/c29-22(19-14-17-4-1-2-5-18(17)32-19)20-21(16-6-8-25-9-7-16)28(24(31)23(20)30)12-3-11-27-13-10-26-15-27/h1-2,4-10,13-15,21,29H,3,11-12H2/b22-20+/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=104.936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -4.69705  SlogP: 3.8982  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0907521  Sterimol/B1: 2.79337  Sterimol/B2: 4.78725  Sterimol/B3: 5.54329
  Sterimol/B4: 6.11143  Sterimol/L: 18.6798 
 
 Surface and Volume Properties
  Accessible surface: 667.355  Positive charged surface: 441.178  Negative charged surface: 221.62  Volume: 394.5
  Hydrophobic surface: 521.72  Hydrophilic surface: 145.635
 
 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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Parent related molecule:


MMs02622158
PHARMEK-ZINC01797614