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PHARMEK-ZINC00883589

 MMsINC code: MMs02618368
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1CNC(=O)Cn1cc(c2c1cccc2)\C=C(\C(=O)N1CCCC1)/C#N
InChI:   InChI=1/C23H22N4O3/c24-13-17(23(29)26-9-3-4-10-26)12-18-15-27(21-8-2-1-7-20(18)21)16-22(28)25-14-19-6-5-11-30-19/h1-2,5-8,11-12,15H,3-4,9-10,14,16H2,(H,25,28)/b17-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -4.74613  SlogP: 3.61288  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0270619  Sterimol/B1: 2.48274  Sterimol/B2: 2.57254  Sterimol/B3: 3.96669
  Sterimol/B4: 11.5538  Sterimol/L: 19.6001 
 
 Surface and Volume Properties
  Accessible surface: 692.812  Positive charged surface: 411.905  Negative charged surface: 276.195  Volume: 386.25
  Hydrophobic surface: 556.816  Hydrophilic surface: 135.996
 
 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.