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ALFAAESAR-ZINC05240072

 MMsINC code: MMs00025789
Type: Tautomer
Formula: C16H28N2+2
SMILES:   [NH2+](C(C[NH+]1CCCCC1)c1ccccc1)C(C)C
InChI:   InChI=1/C16H26N2/c1-14(2)17-16(15-9-5-3-6-10-15)13-18-11-7-4-8-12-18/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3/p+2/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.414 g/mol  logS: -2.38306  SlogP: 0.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180159  Sterimol/B1: 2.22668  Sterimol/B2: 2.44722  Sterimol/B3: 5.1878
  Sterimol/B4: 7.64623  Sterimol/L: 13.9946 
 
 Surface and Volume Properties
  Accessible surface: 520.234  Positive charged surface: 394.382  Negative charged surface: 125.852  Volume: 288
  Hydrophobic surface: 458.716  Hydrophilic surface: 61.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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:


MMs00025788
ALFAAESAR-ZINC05240072