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COMGENEX-ZINC04802373

 MMsINC code: MMs01162970
Type: Neutral
Formula: C19H31N3O3
SMILES:   o1cc(cc1)C(=O)N(CC(C)C)CCC(=O)NCCN1CCCCC1
InChI:   InChI=1/C19H31N3O3/c1-16(2)14-22(19(24)17-7-13-25-15-17)11-6-18(23)20-8-12-21-9-4-3-5-10-21/h7,13,15-16H,3-6,8-12,14H2,1-2H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=88.4393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.475 g/mol  logS: -2.46095  SlogP: 2.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375228  Sterimol/B1: 2.86665  Sterimol/B2: 4.01141  Sterimol/B3: 4.31641
  Sterimol/B4: 8.1768  Sterimol/L: 18.3665 
 
 Surface and Volume Properties
  Accessible surface: 656.766  Positive charged surface: 460.662  Negative charged surface: 196.104  Volume: 358.75
  Hydrophobic surface: 539.612  Hydrophilic surface: 117.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01162971
COMGENEX-ZINC04802373