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CHEMDIV-ZINC06738021

 MMsINC code: MMs01006305
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1nc2c3c(C(=O)c4c(-c13)cccc4)c(NCCOC)cc2N1CC(CCC1)C
InChI:   InChI=1/C23H25N3O3/c1-14-6-5-10-26(13-14)18-12-17(24-9-11-28-2)19-20-21(18)25-29-23(20)16-8-4-3-7-15(16)22(19)27/h3-4,7-8,12,14,24H,5-6,9-11,13H2,1-2H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=196.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.52283  SlogP: 4.3338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814478  Sterimol/B1: 2.43483  Sterimol/B2: 5.58189  Sterimol/B3: 6.05816
  Sterimol/B4: 8.74255  Sterimol/L: 16.6827 
 
 Surface and Volume Properties
  Accessible surface: 665.082  Positive charged surface: 482.833  Negative charged surface: 177.24  Volume: 375.875
  Hydrophobic surface: 558.07  Hydrophilic surface: 107.012
 
 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.