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ENAMINE-ZINC06543582

 MMsINC code: MMs01669946
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.701 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: 0.093819  Sterimol/B1: 1.98014  Sterimol/B2: 3.69116  Sterimol/B3: 5.78234
  Sterimol/B4: 6.54502  Sterimol/L: 16.5694 
 
 Surface and Volume Properties
  Accessible surface: 589.05  Positive charged surface: 399.535  Negative charged surface: 189.514  Volume: 318.375
  Hydrophobic surface: 424.482  Hydrophilic surface: 164.568
 
 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


MMs01669947
ENAMINE-ZINC06543582