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CHEMDIV-ZINC03049012

 MMsINC code: MMs00908255
Type: Neutral
Formula: C18H33N3O2
SMILES:   O=C1N(C(C)C)C(CC1)C(=O)NCCCN1CCCCC1CC
InChI:   InChI=1/C18H33N3O2/c1-4-15-8-5-6-12-20(15)13-7-11-19-18(23)16-9-10-17(22)21(16)14(2)3/h14-16H,4-13H2,1-3H3,(H,19,23)/t15-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=51.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.481 g/mol  logS: -2.09943  SlogP: 2.1566  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351784  Sterimol/B1: 2.51251  Sterimol/B2: 3.42679  Sterimol/B3: 3.52349
  Sterimol/B4: 7.61702  Sterimol/L: 17.3217 
 
 Surface and Volume Properties
  Accessible surface: 632.777  Positive charged surface: 492.269  Negative charged surface: 140.508  Volume: 346
  Hydrophobic surface: 516.469  Hydrophilic surface: 116.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00908256
CHEMDIV-ZINC03049012