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COMGENEX-ZINC06871799

 MMsINC code: MMs01218785
Type: Neutral
Formula: C20H28N4O2
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCN(CC3)CC)c2CCC)cc1
InChI:   InChI=1/C20H28N4O2/c1-4-6-19-18(20(25)23-13-11-22(5-2)12-14-23)15-21-24(19)16-7-9-17(26-3)10-8-16/h7-10,15H,4-6,11-14H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.47 g/mol  logS: -3.03363  SlogP: 2.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112408  Sterimol/B1: 2.37493  Sterimol/B2: 2.43303  Sterimol/B3: 5.94082
  Sterimol/B4: 7.93619  Sterimol/L: 17.8645 
 
 Surface and Volume Properties
  Accessible surface: 645.017  Positive charged surface: 495.28  Negative charged surface: 149.737  Volume: 363.75
  Hydrophobic surface: 547.423  Hydrophilic surface: 97.594
 
 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


MMs01218786
COMGENEX-ZINC06871799