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ENAMINE-ZINC06543579

 MMsINC code: MMs01669944
Type: Neutral
Formula: C18H22N4O2
SMILES:   O=C(N)c1ccc(NC(=O)CN2CCCC2c2n(ccc2)C)cc1
InChI:   InChI=1/C18H22N4O2/c1-21-10-2-4-15(21)16-5-3-11-22(16)12-17(23)20-14-8-6-13(7-9-14)18(19)24/h2,4,6-10,16H,3,5,11-12H2,1H3,(H2,19,24)(H,20,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.4005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.4 g/mol  logS: -2.54741  SlogP: 2.3543  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.068239  Sterimol/B1: 3.28101  Sterimol/B2: 4.33273  Sterimol/B3: 5.13388
  Sterimol/B4: 5.28045  Sterimol/L: 17.9712 
 
 Surface and Volume Properties
  Accessible surface: 588.632  Positive charged surface: 395.545  Negative charged surface: 193.087  Volume: 319.5
  Hydrophobic surface: 429.397  Hydrophilic surface: 159.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Ions/Tautomers related molecules


MMs01669945
ENAMINE-ZINC06543579