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PUBCHEM-ZINC04422962

 MMsINC code: MMs03120846
Type: Neutral
Formula: C23H25N3O3
SMILES:   o1nc(nc1C1N(CCCC1)C(=O)CCc1ccccc1)-c1cc(OC)ccc1
InChI:   InChI=1/C23H25N3O3/c1-28-19-11-7-10-18(16-19)22-24-23(29-25-22)20-12-5-6-15-26(20)21(27)14-13-17-8-3-2-4-9-17/h2-4,7-11,16,20H,5-6,12-15H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=113.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.471 g/mol  logS: -5.73969  SlogP: 4.52707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742675  Sterimol/B1: 2.63426  Sterimol/B2: 3.95753  Sterimol/B3: 5.32061
  Sterimol/B4: 9.37309  Sterimol/L: 18.1041 
 
 Surface and Volume Properties
  Accessible surface: 691.135  Positive charged surface: 467.354  Negative charged surface: 223.781  Volume: 384.125
  Hydrophobic surface: 630.784  Hydrophilic surface: 60.351
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.