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CHEMDIV-ZINC04711307

 MMsINC code: MMs00943250
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCN1CCCCC1)C1CCCCCCC1
InChI:   InChI=1/C20H35N3O2/c24-19-15-17(16-23(19)18-9-5-2-1-3-6-10-18)20(25)21-11-14-22-12-7-4-8-13-22/h17-18H,1-16H2,(H,21,25)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.3343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.77055  SlogP: 2.5499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479144  Sterimol/B1: 2.28484  Sterimol/B2: 3.48301  Sterimol/B3: 3.76507
  Sterimol/B4: 7.37699  Sterimol/L: 18.7201 
 
 Surface and Volume Properties
  Accessible surface: 640.263  Positive charged surface: 517.435  Negative charged surface: 122.828  Volume: 365.25
  Hydrophobic surface: 579.549  Hydrophilic surface: 60.714
 
 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


MMs00943251
CHEMDIV-ZINC04711307