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COMGENEX-ZINC04782006

 MMsINC code: MMs01160522
Type: Neutral
Formula: C18H32N4O2
SMILES:   O=C(N(Cc1n(ccc1)C)CCCC)CN(CCC)C(=O)NCC
InChI:   InChI=1/C18H32N4O2/c1-5-8-13-21(14-16-10-9-12-20(16)4)17(23)15-22(11-6-2)18(24)19-7-3/h9-10,12H,5-8,11,13-15H2,1-4H3,(H,19,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.0892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.48 g/mol  logS: -1.72336  SlogP: 3.2209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.170945  Sterimol/B1: 2.10818  Sterimol/B2: 4.69742  Sterimol/B3: 4.69854
  Sterimol/B4: 11.3088  Sterimol/L: 15.8893 
 
 Surface and Volume Properties
  Accessible surface: 658.142  Positive charged surface: 481.717  Negative charged surface: 176.425  Volume: 359.875
  Hydrophobic surface: 512.817  Hydrophilic surface: 145.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules: no related molecules available.