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ASINEX-ZINC04848195

 MMsINC code: MMs00378585
Type: Neutral
Formula: C21H26N4O3
SMILES:   O=C(N(CC(=O)NC(C)C)c1cc(ccc1)C)CCC(=O)Nc1ncccc1
InChI:   InChI=1/C21H26N4O3/c1-15(2)23-20(27)14-25(17-8-6-7-16(3)13-17)21(28)11-10-19(26)24-18-9-4-5-12-22-18/h4-9,12-13,15H,10-11,14H2,1-3H3,(H,23,27)(H,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.6971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.464 g/mol  logS: -3.59528  SlogP: 2.66652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798626  Sterimol/B1: 2.23014  Sterimol/B2: 2.94182  Sterimol/B3: 6.39718
  Sterimol/B4: 8.83502  Sterimol/L: 19.264 
 
 Surface and Volume Properties
  Accessible surface: 711.16  Positive charged surface: 485.747  Negative charged surface: 225.412  Volume: 380
  Hydrophobic surface: 549.836  Hydrophilic surface: 161.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.