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CHEMDIV-ZINC02941051

 MMsINC code: MMs00895492
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCC(CC1)C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-8-12-22(13-9-16)11-5-10-21-20(25)17-14-19(24)23(15-17)18-6-3-2-4-7-18/h16-18H,2-15H2,1H3,(H,21,25)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=17.4818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.4571  SlogP: 2.4058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0268602  Sterimol/B1: 2.44987  Sterimol/B2: 3.43029  Sterimol/B3: 4.0366
  Sterimol/B4: 5.48741  Sterimol/L: 22.4326 
 
 Surface and Volume Properties
  Accessible surface: 675.97  Positive charged surface: 550.105  Negative charged surface: 125.865  Volume: 369.875
  Hydrophobic surface: 584.811  Hydrophilic surface: 91.159
 
 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


MMs00895493
CHEMDIV-ZINC02941051