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PUBCHEM-ZINC06562593

 MMsINC code: MMs03796571
Type: Ionized
Formula: C14H26N+
SMILES:   [NH2+](C(CC=C)C1CCCCC1)CCC=C
InChI:   InChI=1/C14H25N/c1-3-5-12-15-14(9-4-2)13-10-7-6-8-11-13/h3-4,13-15H,1-2,5-12H2/p+1/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.3589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -2.89066  SlogP: 2.6509  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0908127  Sterimol/B1: 2.097  Sterimol/B2: 2.85907  Sterimol/B3: 3.14622
  Sterimol/B4: 8.93221  Sterimol/L: 13.0297 
 
 Surface and Volume Properties
  Accessible surface: 491.645  Positive charged surface: 367.091  Negative charged surface: 124.553  Volume: 255.5
  Hydrophobic surface: 389.257  Hydrophilic surface: 102.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03796570
PUBCHEM-ZINC06562593