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NCID-ZINC04715061

 MMsINC code: MMs02396040
Type: Neutral
Formula: C20H36N2
SMILES:   N(C(CC(C)C)CC)c1ccc(NC(CC(C)C)CC)cc1
InChI:   InChI=1/C20H36N2/c1-7-17(13-15(3)4)21-19-9-11-20(12-10-19)22-18(8-2)14-16(5)6/h9-12,15-18,21-22H,7-8,13-14H2,1-6H3/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.522 g/mol  logS: -5.1546  SlogP: 6.1598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0901295  Sterimol/B1: 2.28445  Sterimol/B2: 2.50227  Sterimol/B3: 5.71135
  Sterimol/B4: 7.58378  Sterimol/L: 17.4324 
 
 Surface and Volume Properties
  Accessible surface: 622.113  Positive charged surface: 456.158  Negative charged surface: 165.955  Volume: 356.75
  Hydrophobic surface: 483.663  Hydrophilic surface: 138.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.