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COMGENEX-ZINC04955566

 MMsINC code: MMs01171862
Type: Neutral
Formula: C19H37N3O2
SMILES:   O=C(N1CC(N(CC1)C(=O)CC(CC(C)(C)C)C)C)C(N)C(C)C
InChI:   InChI=1/C19H37N3O2/c1-13(2)17(20)18(24)21-8-9-22(15(4)12-21)16(23)10-14(3)11-19(5,6)7/h13-15,17H,8-12,20H2,1-7H3/t14-,15+,17+/m0/s1

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Potential Energy
Epot(MMFF94)=151.262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.524 g/mol  logS: -3.92231  SlogP: 2.4914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596819  Sterimol/B1: 2.38053  Sterimol/B2: 3.33336  Sterimol/B3: 4.14273
  Sterimol/B4: 8.28342  Sterimol/L: 17.3337 
 
 Surface and Volume Properties
  Accessible surface: 625.246  Positive charged surface: 460.726  Negative charged surface: 164.52  Volume: 365
  Hydrophobic surface: 425.488  Hydrophilic surface: 199.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs01171863
COMGENEX-ZINC04955566