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CHEMBRIDGE-ZINC04987446

 MMsINC code: MMs00820364
Type: Tautomer
Formula: C20H39N3
SMILES:   N(CC=1C2CC(CC=1)C2(C)C)(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C20H39N3/c1-20(2)18-10-9-17(19(20)15-18)16-23(13-7-11-21(3)4)14-8-12-22(5)6/h9,18-19H,7-8,10-16H2,1-6H3/t18-,19-/m1/s1

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Potential Energy
Epot(MMFF94)=82.9247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.553 g/mol  logS: -2.90335  SlogP: 3.1842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142866  Sterimol/B1: 2.52022  Sterimol/B2: 4.41078  Sterimol/B3: 5.29309
  Sterimol/B4: 10.2996  Sterimol/L: 14.2781 
 
 Surface and Volume Properties
  Accessible surface: 664.712  Positive charged surface: 546.344  Negative charged surface: 54.9499  Volume: 376.625
  Hydrophobic surface: 618.03  Hydrophilic surface: 46.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Parent related molecule:


MMs00820363
CHEMBRIDGE-ZINC04987446