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CHEMDIV-ZINC06839384

 MMsINC code: MMs01045318
Type: Neutral
Formula: C20H27N3O2
SMILES:   o1nc(c2cc(ccc12)C)CC(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C20H27N3O2/c1-15-5-6-19-17(13-15)18(21-25-19)14-20(24)23-11-7-16(8-12-23)22-9-3-2-4-10-22/h5-6,13,16H,2-4,7-12,14H2,1H3

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Potential Energy
Epot(MMFF94)=53.2712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.455 g/mol  logS: -3.81078  SlogP: 3.15559  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498432  Sterimol/B1: 2.11675  Sterimol/B2: 3.03272  Sterimol/B3: 4.23177
  Sterimol/B4: 6.84926  Sterimol/L: 18.7741 
 
 Surface and Volume Properties
  Accessible surface: 612.447  Positive charged surface: 432.739  Negative charged surface: 175.769  Volume: 342.875
  Hydrophobic surface: 559.172  Hydrophilic surface: 53.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01045319
CHEMDIV-ZINC06839384