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CHEMDIV-ZINC02941052

 MMsINC code: MMs00895494
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-/m1/s1

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Potential Energy
Epot(MMFF94)=17.6272 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: 0.0498402  Sterimol/B1: 2.70424  Sterimol/B2: 4.5133  Sterimol/B3: 4.94438
  Sterimol/B4: 5.15168  Sterimol/L: 20.9398 
 
 Surface and Volume Properties
  Accessible surface: 668.693  Positive charged surface: 547.531  Negative charged surface: 121.162  Volume: 367.375
  Hydrophobic surface: 584.397  Hydrophilic surface: 84.296
 
 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


MMs00895495
CHEMDIV-ZINC02941052