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COMGENEX-ZINC06775236

 MMsINC code: MMs01207365
Type: Neutral
Formula: C22H28N4O2
SMILES:   o1cccc1-c1nc(N(CCC(=O)NC(CC)C)CCC)c2c(n1)cccc2
InChI:   InChI=1/C22H28N4O2/c1-4-13-26(14-12-20(27)23-16(3)5-2)22-17-9-6-7-10-18(17)24-21(25-22)19-11-8-15-28-19/h6-11,15-16H,4-5,12-14H2,1-3H3,(H,23,27)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.492 g/mol  logS: -6.06586  SlogP: 4.411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194945  Sterimol/B1: 2.01224  Sterimol/B2: 5.78527  Sterimol/B3: 7.38945
  Sterimol/B4: 8.284  Sterimol/L: 16.8051 
 
 Surface and Volume Properties
  Accessible surface: 712.753  Positive charged surface: 458.058  Negative charged surface: 253.285  Volume: 389.75
  Hydrophobic surface: 572.349  Hydrophilic surface: 140.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.