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CHEMDIV-ZINC02954279

 MMsINC code: MMs00897820
Type: Neutral
Formula: C20H35N3O2
SMILES:   O=C1N(CC(C1)C(=O)NCCCN1CCCCC1CC)C1CCCC1
InChI:   InChI=1/C20H35N3O2/c1-2-17-8-5-6-12-22(17)13-7-11-21-20(25)16-14-19(24)23(15-16)18-9-3-4-10-18/h16-18H,2-15H2,1H3,(H,21,25)/t16-,17+/m1/s1

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Potential Energy
Epot(MMFF94)=28.1748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.519 g/mol  logS: -1.95564  SlogP: 2.5483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387579  Sterimol/B1: 2.45475  Sterimol/B2: 3.71417  Sterimol/B3: 4.08887
  Sterimol/B4: 7.52404  Sterimol/L: 18.9456 
 
 Surface and Volume Properties
  Accessible surface: 663.964  Positive charged surface: 514.013  Negative charged surface: 149.951  Volume: 370.25
  Hydrophobic surface: 566.311  Hydrophilic surface: 97.653
 
 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


MMs00897821
CHEMDIV-ZINC02954279