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IBS-ZINC06665258

 MMsINC code: MMs01964278
Type: Neutral
Formula: C22H28N4O2
SMILES:   O1CCCC1Cn1c(C)c(C)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)C(C)C
InChI:   InChI=1/C22H28N4O2/c1-13(2)22(27)25-21-19(20-23-17-9-5-6-10-18(17)24-20)14(3)15(4)26(21)12-16-8-7-11-28-16/h5-6,9-10,13,16H,7-8,11-12H2,1-4H3,(H,23,24)(H,25,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.7914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -4.9206  SlogP: 4.68814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134007  Sterimol/B1: 2.3511  Sterimol/B2: 3.35588  Sterimol/B3: 5.56947
  Sterimol/B4: 10.4562  Sterimol/L: 16.7491 
 
 Surface and Volume Properties
  Accessible surface: 658.586  Positive charged surface: 449.93  Negative charged surface: 208.655  Volume: 384.5
  Hydrophobic surface: 577.244  Hydrophilic surface: 81.342
 
 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.