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NCID-ZINC05807780

 MMsINC code: MMs02498051
Type: Tautomer
Formula: C14H28N2
SMILES:   N(CC)C1CC(CC=C1C)C(NCC)(C)C
InChI:   InChI=1/C14H28N2/c1-6-15-13-10-12(9-8-11(13)3)14(4,5)16-7-2/h8,12-13,15-16H,6-7,9-10H2,1-5H3/t12-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.392 g/mol  logS: -1.26489  SlogP: 2.7089  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15043  Sterimol/B1: 2.32975  Sterimol/B2: 2.8869  Sterimol/B3: 4.74899
  Sterimol/B4: 7.57278  Sterimol/L: 13.2635 
 
 Surface and Volume Properties
  Accessible surface: 487.416  Positive charged surface: 365.619  Negative charged surface: 121.797  Volume: 262.5
  Hydrophobic surface: 379.839  Hydrophilic surface: 107.577
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02498050
NCID-ZINC05807780