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PHARMEK-ZINC01797614

 MMsINC code: MMs02622160
Type: Tautomer
Formula: C24H20N4O4
SMILES:   o1c2c(cc1C(=O)C1C(N(CCCn3ccnc3)C(=O)C1=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/h1-2,4-10,13-15,20-21H,3,11-12H2/t20-,21+/m1/s1

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Potential Energy
Epot(MMFF94)=79.3702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.448 g/mol  logS: -4.59539  SlogP: 3.428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733597  Sterimol/B1: 3.75535  Sterimol/B2: 4.24269  Sterimol/B3: 4.95195
  Sterimol/B4: 5.21357  Sterimol/L: 19.7402 
 
 Surface and Volume Properties
  Accessible surface: 681.479  Positive charged surface: 431.065  Negative charged surface: 244.85  Volume: 397.5
  Hydrophobic surface: 528.275  Hydrophilic surface: 153.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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