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CHEMBRIDGE-ZINC04021937

 MMsINC code: MMs00759784
Type: Neutral
Formula: C20H39N3
SMILES:   N(CC=1CCC(CC=1)C(C)=C)(CCCN(C)C)CCCN(C)C
InChI:   InChI=1/C20H39N3/c1-18(2)20-11-9-19(10-12-20)17-23(15-7-13-21(3)4)16-8-14-22(5)6/h9,20H,1,7-8,10-17H2,2-6H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=58.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.553 g/mol  logS: -2.46797  SlogP: 3.4944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780824  Sterimol/B1: 3.25257  Sterimol/B2: 3.64073  Sterimol/B3: 3.75492
  Sterimol/B4: 10.623  Sterimol/L: 16.9921 
 
 Surface and Volume Properties
  Accessible surface: 679.333  Positive charged surface: 593.176  Negative charged surface: 86.1568  Volume: 382.25
  Hydrophobic surface: 623.046  Hydrophilic surface: 56.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00759785
CHEMBRIDGE-ZINC04021937