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NCID-ZINC04416551

 MMsINC code: MMs02386347
Type: Neutral
Formula: C21H42N+
SMILES:   [NH+](CC(CCCC)CC)(CC(CCCC)CC)C=1CCCC=1
InChI:   InChI=1/C21H41N/c1-5-9-13-19(7-3)17-22(21-15-11-12-16-21)18-20(8-4)14-10-6-2/h15,19-20H,5-14,16-18H2,1-4H3/p+1/t19-,20+

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Potential Energy
Epot(MMFF94)=30.5772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.574 g/mol  logS: -5.73312  SlogP: 5.3719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155229  Sterimol/B1: 2.53357  Sterimol/B2: 5.02718  Sterimol/B3: 5.57635
  Sterimol/B4: 6.69722  Sterimol/L: 18.5732 
 
 Surface and Volume Properties
  Accessible surface: 660.459  Positive charged surface: 525.916  Negative charged surface: 134.543  Volume: 386.75
  Hydrophobic surface: 568.405  Hydrophilic surface: 92.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02386348
NCID-ZINC04416551