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COMGENEX-ZINC06869337

 MMsINC code: MMs01217755
Type: Neutral
Formula: C20H26N4O3
SMILES:   O(C)c1ccc(-n2ncc(C(=O)N3CCN(CC3)C(=O)C)c2CCC)cc1
InChI:   InChI=1/C20H26N4O3/c1-4-5-19-18(20(26)23-12-10-22(11-13-23)15(2)25)14-21-24(19)16-6-8-17(27-3)9-7-16/h6-9,14H,4-5,10-13H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.453 g/mol  logS: -2.88247  SlogP: 2.13767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104668  Sterimol/B1: 2.34304  Sterimol/B2: 2.6557  Sterimol/B3: 5.37746
  Sterimol/B4: 7.91178  Sterimol/L: 18.1564 
 
 Surface and Volume Properties
  Accessible surface: 643.793  Positive charged surface: 467.599  Negative charged surface: 176.195  Volume: 362.5
  Hydrophobic surface: 531.062  Hydrophilic surface: 112.731
 
 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: no related molecules available.