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COMGENEX-ZINC04423520

 MMsINC code: MMs01138913
Type: Neutral
Formula: C24H21N3O2
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)c1cc2c(cc1)cccc2)-c1ccccc1
InChI:   InChI=1/C24H21N3O2/c28-24(20-14-13-17-8-4-5-11-19(17)16-20)27-15-7-6-12-21(27)23-25-22(26-29-23)18-9-2-1-3-10-18/h1-5,8-11,13-14,16,21H,6-7,12,15H2/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=163.919 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.451 g/mol  logS: -7.6238  SlogP: 5.3527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822788  Sterimol/B1: 3.47375  Sterimol/B2: 3.49776  Sterimol/B3: 4.18061
  Sterimol/B4: 9.39373  Sterimol/L: 17.4497 
 
 Surface and Volume Properties
  Accessible surface: 640.304  Positive charged surface: 374.134  Negative charged surface: 257.318  Volume: 367.875
  Hydrophobic surface: 588.615  Hydrophilic surface: 51.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.