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COMGENEX-ZINC04781353

 MMsINC code: MMs01160086
Type: Tautomer
Formula: C16H29N3
SMILES:   n1c(cccc1C)CNC(CCCN(CC)CC)C
InChI:   InChI=1/C16H29N3/c1-5-19(6-2)12-8-10-14(3)17-13-16-11-7-9-15(4)18-16/h7,9,11,14,17H,5-6,8,10,12-13H2,1-4H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.3103 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.429 g/mol  logS: -1.61661  SlogP: 3.25652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126664  Sterimol/B1: 2.5137  Sterimol/B2: 3.87561  Sterimol/B3: 6.24054
  Sterimol/B4: 7.95724  Sterimol/L: 14.429 
 
 Surface and Volume Properties
  Accessible surface: 594.741  Positive charged surface: 441.773  Negative charged surface: 152.967  Volume: 304.625
  Hydrophobic surface: 511.862  Hydrophilic surface: 82.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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:


MMs01160085
COMGENEX-ZINC04781353