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IBS-ZINC02139044

 MMsINC code: MMs01794489
Type: Neutral
Formula: C14H28N+
SMILES:   [NH2+](CC(C)C)C\C=C(\CCC=C(C)C)/C
InChI:   InChI=1/C14H27N/c1-12(2)7-6-8-14(5)9-10-15-11-13(3)4/h7,9,13,15H,6,8,10-11H2,1-5H3/p+1/b14-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.71111 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -3.07473  SlogP: 2.8985  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496455  Sterimol/B1: 2.27902  Sterimol/B2: 3.08141  Sterimol/B3: 4.48364
  Sterimol/B4: 4.92992  Sterimol/L: 17.5793 
 
 Surface and Volume Properties
  Accessible surface: 537.822  Positive charged surface: 409.927  Negative charged surface: 127.895  Volume: 268.5
  Hydrophobic surface: 452.624  Hydrophilic surface: 85.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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


MMs01794490
IBS-ZINC02139044