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SIAL-ZINC04824651

 MMsINC code: MMs03926060
Type: Ionized
Formula: C14H28N+
SMILES:   [NH+]1(CCCCC1)C(\C=C\C(CCC)C)C
InChI:   InChI=1/C14H27N/c1-4-8-13(2)9-10-14(3)15-11-6-5-7-12-15/h9-10,13-14H,4-8,11-12H2,1-3H3/p+1/b10-9+/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.92388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.385 g/mol  logS: -3.43291  SlogP: 2.4361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588318  Sterimol/B1: 2.3879  Sterimol/B2: 2.92751  Sterimol/B3: 3.00978
  Sterimol/B4: 7.30149  Sterimol/L: 14.3934 
 
 Surface and Volume Properties
  Accessible surface: 505.222  Positive charged surface: 415.588  Negative charged surface: 89.6337  Volume: 262
  Hydrophobic surface: 430.562  Hydrophilic surface: 74.66
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03926059
SIAL-ZINC04824651