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NCID-ZINC04416553

 MMsINC code: MMs02386351
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-/m1/s1

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Potential Energy
Epot(MMFF94)=34.3416 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: 0.0995812  Sterimol/B1: 3.79435  Sterimol/B2: 4.00259  Sterimol/B3: 4.18083
  Sterimol/B4: 7.64605  Sterimol/L: 16.7553 
 
 Surface and Volume Properties
  Accessible surface: 641.921  Positive charged surface: 511.299  Negative charged surface: 130.622  Volume: 384.5
  Hydrophobic surface: 550.691  Hydrophilic surface: 91.23
 
 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


MMs02386352
NCID-ZINC04416553