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CHEMDIV-ZINC04708834

 MMsINC code: MMs00943057
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCCCC1C)C1CCCCC1
InChI:   InChI=1/C20H35N3O2/c1-16-8-5-6-14-22(16)15-7-13-21-20(25)18-11-12-19(24)23(18)17-9-3-2-4-10-17/h16-18H,2-15H2,1H3,(H,21,25)/t16-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=48.3231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.71438  SlogP: 2.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388942  Sterimol/B1: 2.23207  Sterimol/B2: 3.04642  Sterimol/B3: 4.28155
  Sterimol/B4: 8.09128  Sterimol/L: 18.5609 
 
 Surface and Volume Properties
  Accessible surface: 655.884  Positive charged surface: 531.521  Negative charged surface: 124.363  Volume: 367.25
  Hydrophobic surface: 583.651  Hydrophilic surface: 72.233
 
 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


MMs00943058
CHEMDIV-ZINC04708834