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CHEMDIV-ZINC06836469

 MMsINC code: MMs01045198
Type: Neutral
Formula: C19H25N3O2
SMILES:   o1nc(c2c1cccc2)CC(=O)N1CCC(N2CCCCC2)CC1
InChI:   InChI=1/C19H25N3O2/c23-19(14-17-16-6-2-3-7-18(16)24-20-17)22-12-8-15(9-13-22)21-10-4-1-5-11-21/h2-3,6-7,15H,1,4-5,8-14H2

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Potential Energy
Epot(MMFF94)=50.5156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.428 g/mol  logS: -3.33686  SlogP: 2.84717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0563433  Sterimol/B1: 2.51045  Sterimol/B2: 2.96038  Sterimol/B3: 4.28917
  Sterimol/B4: 5.55071  Sterimol/L: 18.7031 
 
 Surface and Volume Properties
  Accessible surface: 585.356  Positive charged surface: 407.002  Negative charged surface: 174.744  Volume: 326.75
  Hydrophobic surface: 532.298  Hydrophilic surface: 53.058
 
 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


MMs01045199
CHEMDIV-ZINC06836469