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PUBCHEM-ZINC06420326

 MMsINC code: MMs03722127
Type: Neutral
Formula: C24H27N3O3
SMILES:   O1c2c(OC1)cccc2CN1CCC(CC1)c1nccn1Cc1ccc(OC)cc1
InChI:   InChI=1/C24H27N3O3/c1-28-21-7-5-18(6-8-21)15-27-14-11-25-24(27)19-9-12-26(13-10-19)16-20-3-2-4-22-23(20)30-17-29-22/h2-8,11,14,19H,9-10,12-13,15-17H2,1H3

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Potential Energy
Epot(MMFF94)=90.7018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.498 g/mol  logS: -3.61607  SlogP: 4.5811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10369  Sterimol/B1: 2.23587  Sterimol/B2: 4.41294  Sterimol/B3: 5.0365
  Sterimol/B4: 9.8576  Sterimol/L: 17.8087 
 
 Surface and Volume Properties
  Accessible surface: 686.438  Positive charged surface: 515.1  Negative charged surface: 171.337  Volume: 400.875
  Hydrophobic surface: 585.907  Hydrophilic surface: 100.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs03722128
PUBCHEM-ZINC06420326