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COMGENEX-ZINC06771425

 MMsINC code: MMs01204387
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(C)c1ccc(-n2nc(CC)c(C(=O)N3CCN(CC3)C)c2CC)cc1
InChI:   InChI=1/C20H28N4O2/c1-5-17-19(20(25)23-13-11-22(3)12-14-23)18(6-2)24(21-17)15-7-9-16(26-4)10-8-15/h7-10H,5-6,11-14H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -2.70636  SlogP: 2.39324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924556  Sterimol/B1: 2.41568  Sterimol/B2: 3.49026  Sterimol/B3: 4.6286
  Sterimol/B4: 9.59843  Sterimol/L: 17.7002 
 
 Surface and Volume Properties
  Accessible surface: 629.672  Positive charged surface: 489.281  Negative charged surface: 140.391  Volume: 363.125
  Hydrophobic surface: 543.699  Hydrophilic surface: 85.973
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01204388
COMGENEX-ZINC06771425