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NCID-ZINC05368446

 MMsINC code: MMs02454800
Type: Neutral
Formula: C18H41N3
SMILES:   N(CCCC(NC(CCCN(CC)CC)C)C)(CC)CC
InChI:   InChI=1/C18H41N3/c1-7-20(8-2)15-11-13-17(5)19-18(6)14-12-16-21(9-3)10-4/h17-19H,7-16H2,1-6H3/t17-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=26.9056 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.547 g/mol  logS: -1.9236  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102242  Sterimol/B1: 2.22135  Sterimol/B2: 2.57915  Sterimol/B3: 5.93813
  Sterimol/B4: 7.10366  Sterimol/L: 19.045 
 
 Surface and Volume Properties
  Accessible surface: 674.184  Positive charged surface: 535.827  Negative charged surface: 138.357  Volume: 364.25
  Hydrophobic surface: 538.425  Hydrophilic surface: 135.759
 
 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


MMs02454801
NCID-ZINC05368446