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COMGENEX-ZINC04883114

 MMsINC code: MMs01166060
Type: Neutral
Formula: C21H23N3O2
SMILES:   O1N=C(CC1CN(CC=C)C(=O)NCc1ccccc1)c1ccccc1
InChI:   InChI=1/C21H23N3O2/c1-2-13-24(21(25)22-15-17-9-5-3-6-10-17)16-19-14-20(23-26-19)18-11-7-4-8-12-18/h2-12,19H,1,13-16H2,(H,22,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=46.4401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.434 g/mol  logS: -4.12003  SlogP: 3.8438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0628981  Sterimol/B1: 2.45936  Sterimol/B2: 2.62331  Sterimol/B3: 5.11934
  Sterimol/B4: 7.53741  Sterimol/L: 20.4431 
 
 Surface and Volume Properties
  Accessible surface: 655.306  Positive charged surface: 392.971  Negative charged surface: 262.335  Volume: 355
  Hydrophobic surface: 535.326  Hydrophilic surface: 119.98
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.