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NCID-ZINC01717676

 MMsINC code: MMs02343097
Type: Tautomer
Formula: C13H23N3
SMILES:   n1c(cccc1C)C(CN(C)C)CN(C)C
InChI:   InChI=1/C13H23N3/c1-11-7-6-8-13(14-11)12(9-15(2)3)10-16(4)5/h6-8,12H,9-10H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.348 g/mol  logS: -0.29842  SlogP: 1.59682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.245098  Sterimol/B1: 2.46746  Sterimol/B2: 3.86933  Sterimol/B3: 5.29306
  Sterimol/B4: 5.8741  Sterimol/L: 12.8232 
 
 Surface and Volume Properties
  Accessible surface: 485.301  Positive charged surface: 415.105  Negative charged surface: 70.1957  Volume: 252.5
  Hydrophobic surface: 482.715  Hydrophilic surface: 2.586
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs02343096
NCID-ZINC01717676