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SIAL-ZINC04579036

 MMsINC code: MMs03924278
Type: Ionized
Formula: C16H35N2O+
SMILES:   O=C(N(C(CC(C)C)C)CCCC)C[NH+](CC)CC
InChI:   InChI=1/C16H34N2O/c1-7-10-11-18(15(6)12-14(4)5)16(19)13-17(8-2)9-3/h14-15H,7-13H2,1-6H3/p+1/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.8574 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.469 g/mol  logS: -3.11587  SlogP: 1.9744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167183  Sterimol/B1: 2.44398  Sterimol/B2: 4.1934  Sterimol/B3: 4.21836
  Sterimol/B4: 9.56224  Sterimol/L: 14.5328 
 
 Surface and Volume Properties
  Accessible surface: 600.378  Positive charged surface: 459.194  Negative charged surface: 141.184  Volume: 326.875
  Hydrophobic surface: 451.86  Hydrophilic surface: 148.518
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs03924277
SIAL-ZINC04579036