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PUBCHEM-ZINC04707283

 MMsINC code: MMs03161583
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(C(CC1)C(=O)NCCCN1CCCCC1CC)C1CCCC1
InChI:   InChI=1/C20H35N3O2/c1-2-16-8-5-6-14-22(16)15-7-13-21-20(25)18-11-12-19(24)23(18)17-9-3-4-10-17/h16-18H,2-15H2,1H3,(H,21,25)/t16-,18+/m1/s1

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Potential Energy
Epot(MMFF94)=64.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -2.40093  SlogP: 2.6908  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0729875  Sterimol/B1: 2.33093  Sterimol/B2: 3.13779  Sterimol/B3: 5.82492
  Sterimol/B4: 6.45973  Sterimol/L: 18.7794 
 
 Surface and Volume Properties
  Accessible surface: 653.112  Positive charged surface: 519.45  Negative charged surface: 133.662  Volume: 366.75
  Hydrophobic surface: 585.491  Hydrophilic surface: 67.621
 
 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


MMs03161584
PUBCHEM-ZINC04707283