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NCID-ZINC01605741

 MMsINC code: MMs02257917
Type: Neutral
Formula: C24H25FN4O3
SMILES:   Fc1cc2c([nH]cc2CC(N)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(OCC)=O)cc1
InChI:   InChI=1/C24H25FN4O3/c1-2-32-24(31)22(10-15-13-27-20-6-4-3-5-17(15)20)29-23(30)19(26)9-14-12-28-21-8-7-16(25)11-18(14)21/h3-8,11-13,19,22,27-28H,2,9-10,26H2,1H3,(H,29,30)/t19-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.487 g/mol  logS: -4.72337  SlogP: 2.94864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101153  Sterimol/B1: 2.49514  Sterimol/B2: 3.76966  Sterimol/B3: 4.398
  Sterimol/B4: 11.749  Sterimol/L: 17.3939 
 
 Surface and Volume Properties
  Accessible surface: 711.131  Positive charged surface: 422.484  Negative charged surface: 283.16  Volume: 409.625
  Hydrophobic surface: 509.431  Hydrophilic surface: 201.7
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs02257918
NCID-ZINC01605741