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CHEMDIV-ZINC02601564

MMsINC code: MMs00883382

Type: Neutral
Formula: C19H35N3O2
SMILES:   O=C(NC(C(C)C)C(=O)N1CCN(CC1)CC)C1CCC(CC1)C
InChI:   InChI=1/C19H35N3O2/c1-5-21-10-12-22(13-11-21)19(24)17(14(2)3)20-18(23)16-8-6-15(4)7-9-16/h14-17H,5-13H2,1-4H3,(H,20,23)/t15-,16+,17-/m0/s1

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Potential Energy
Epot(MMFF94)=85.6953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.508 g/mol  logS: -3.30412  SlogP: 2.1176  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0914214  Sterimol/B1: 2.60273  Sterimol/B2: 3.47344  Sterimol/B3: 4.92996
  Sterimol/B4: 5.7233  Sterimol/L: 16.6254 
 
 Surface and Volume Properties
  Accessible surface: 593.341  Positive charged surface: 466.146  Negative charged surface: 127.195  Volume: 357
  Hydrophobic surface: 473.556  Hydrophilic surface: 119.785
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00883383
CHEMDIV-ZINC02601564