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CHEMBLOCK-ZINC04184481

MMsINC code: MMs00545770

Type: Neutral
Formula: C21H26N4O5
SMILES:   O=C\1N(CC=C)C(=O)NC(=O)/C/1=C/Nc1ccc(cc1)C(OCCN(CC)CC)=O
InChI:   InChI=1/C21H26N4O5/c1-4-11-25-19(27)17(18(26)23-21(25)29)14-22-16-9-7-15(8-10-16)20(28)30-13-12-24(5-2)6-3/h4,7-10,14,22H,1,5-6,11-13H2,2-3H3,(H,23,26,29)/b17-14-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.2469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.462 g/mol  logS: -3.72503  SlogP: 1.7454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023467  Sterimol/B1: 2.46975  Sterimol/B2: 4.55978  Sterimol/B3: 4.82647
  Sterimol/B4: 5.49434  Sterimol/L: 20.4438 
 
 Surface and Volume Properties
  Accessible surface: 724.624  Positive charged surface: 456.402  Negative charged surface: 268.222  Volume: 392.625
  Hydrophobic surface: 448.766  Hydrophilic surface: 275.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00545771
CHEMBLOCK-ZINC04184481