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IBS-ZINC06665468

 MMsINC code: MMs01964408
Type: Neutral
Formula: C22H28N4O2
SMILES:   O1CCCC1Cn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CCC
InChI:   InChI=1/C22H28N4O2/c1-4-8-19(27)25-22-20(21-23-17-10-5-6-11-18(17)24-21)14(2)15(3)26(22)13-16-9-7-12-28-16/h5-6,10-11,16H,4,7-9,12-13H2,1-3H3,(H,23,24)(H,25,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -5.23405  SlogP: 4.83224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0572533  Sterimol/B1: 2.04347  Sterimol/B2: 3.36358  Sterimol/B3: 3.70515
  Sterimol/B4: 11.3958  Sterimol/L: 16.5879 
 
 Surface and Volume Properties
  Accessible surface: 643.665  Positive charged surface: 444.287  Negative charged surface: 199.378  Volume: 383.25
  Hydrophobic surface: 574.496  Hydrophilic surface: 69.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.