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PUBCHEM-ZINC05337035

 MMsINC code: MMs03243783
Type: Neutral
Formula: C23H25N3O2
SMILES:   Oc1ccc2c(cccc2)c1\C=N\c1ccc(N2CCN(CC2)CCO)cc1
InChI:   InChI=1/C23H25N3O2/c27-16-15-25-11-13-26(14-12-25)20-8-6-19(7-9-20)24-17-22-21-4-2-1-3-18(21)5-10-23(22)28/h1-10,17,27-28H,11-16H2/b24-17+

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Potential Energy
Epot(MMFF94)=185.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.472 g/mol  logS: -4.59715  SlogP: 3.4103  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219421  Sterimol/B1: 2.89461  Sterimol/B2: 3.29332  Sterimol/B3: 3.84131
  Sterimol/B4: 7.1079  Sterimol/L: 21.0747 
 
 Surface and Volume Properties
  Accessible surface: 671.614  Positive charged surface: 461.018  Negative charged surface: 199.525  Volume: 373.625
  Hydrophobic surface: 558.958  Hydrophilic surface: 112.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03243784
PUBCHEM-ZINC05337035