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PUBCHEM-ZINC04383075

 MMsINC code: MMs03118270
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1CCOC12CCN(CC2)C(=O)CC(c1ccccc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H27N3O3/c1-18-6-5-11-27-21(17-25-23(18)27)20(19-7-3-2-4-8-19)16-22(28)26-12-9-24(10-13-26)29-14-15-30-24/h2-8,11,17,20H,9-10,12-16H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=80.6768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.45404  SlogP: 3.6582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948946  Sterimol/B1: 2.46239  Sterimol/B2: 3.78149  Sterimol/B3: 5.1404
  Sterimol/B4: 9.22928  Sterimol/L: 18.4531 
 
 Surface and Volume Properties
  Accessible surface: 681.063  Positive charged surface: 482.217  Negative charged surface: 198.846  Volume: 396.875
  Hydrophobic surface: 634.93  Hydrophilic surface: 46.133
 
 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.