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NCID-ZINC01765355

 MMsINC code: MMs02369458
Type: Neutral
Formula: C19H36N3+
SMILES:   [NH+](=C(NC1CCCCC1)NC1CCCCC1)C1CCCCC1
InChI:   InChI=1/C19H35N3/c1-4-10-16(11-5-1)20-19(21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h16-18H,1-15H2,(H2,20,21,22)/p+1

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Potential Energy
Epot(MMFF94)=-31.672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.518 g/mol  logS: -4.08813  SlogP: 2.6003  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157676  Sterimol/B1: 2.22861  Sterimol/B2: 3.4409  Sterimol/B3: 4.55917
  Sterimol/B4: 9.59041  Sterimol/L: 15.0456 
 
 Surface and Volume Properties
  Accessible surface: 611.058  Positive charged surface: 520.39  Negative charged surface: 90.6679  Volume: 347.375
  Hydrophobic surface: 582.991  Hydrophilic surface: 28.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 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


MMs02369459
NCID-ZINC01765355