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ENAMINE-ZINC06880095

 MMsINC code: MMs01708660
Type: Neutral
Formula: C23H24N4O2
SMILES:   O=C(N1CCCCC1C(=O)N)c1cn(nc1-c1ccccc1C)-c1ccccc1
InChI:   InChI=1/C23H24N4O2/c1-16-9-5-6-12-18(16)21-19(15-27(25-21)17-10-3-2-4-11-17)23(29)26-14-8-7-13-20(26)22(24)28/h2-6,9-12,15,20H,7-8,13-14H2,1H3,(H2,24,28)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.471 g/mol  logS: -5.48074  SlogP: 3.32772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1482  Sterimol/B1: 3.72146  Sterimol/B2: 4.23383  Sterimol/B3: 5.26448
  Sterimol/B4: 8.95067  Sterimol/L: 15.3143 
 
 Surface and Volume Properties
  Accessible surface: 630.896  Positive charged surface: 392.216  Negative charged surface: 238.68  Volume: 377.875
  Hydrophobic surface: 520.034  Hydrophilic surface: 110.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules: no related molecules available.