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ENAMINE-ZINC05072145

 MMsINC code: MMs01583270
Type: Neutral
Formula: C24H20N4O2
SMILES:   O(C)c1ccc(cc1)C1NC(=O)NC(=C1c1[nH]c2c(n1)cccc2)c1ccccc1
InChI:   InChI=1/C24H20N4O2/c1-30-17-13-11-16(12-14-17)22-20(23-25-18-9-5-6-10-19(18)26-23)21(27-24(29)28-22)15-7-3-2-4-8-15/h2-14,22H,1H3,(H,25,26)(H2,27,28,29)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.45 g/mol  logS: -5.93973  SlogP: 4.5894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250074  Sterimol/B1: 2.44802  Sterimol/B2: 6.06629  Sterimol/B3: 6.28161
  Sterimol/B4: 7.36746  Sterimol/L: 14.9004 
 
 Surface and Volume Properties
  Accessible surface: 639.401  Positive charged surface: 404.676  Negative charged surface: 234.725  Volume: 376.125
  Hydrophobic surface: 517.479  Hydrophilic surface: 121.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.