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ASINEX-ZINC04093057

 MMsINC code: MMs00302773
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(CCN(C(=O)CCC(=O)Nc1ncccc1)CC(=O)NCc1ccccc1)C
InChI:   InChI=1/C21H26N4O4/c1-29-14-13-25(16-20(27)23-15-17-7-3-2-4-8-17)21(28)11-10-19(26)24-18-9-5-6-12-22-18/h2-9,12H,10-11,13-16H2,1H3,(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)=76.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -2.55362  SlogP: 1.8581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368168  Sterimol/B1: 2.19724  Sterimol/B2: 2.28865  Sterimol/B3: 4.71789
  Sterimol/B4: 8.93777  Sterimol/L: 22.5727 
 
 Surface and Volume Properties
  Accessible surface: 730.184  Positive charged surface: 524.806  Negative charged surface: 205.378  Volume: 389
  Hydrophobic surface: 599.137  Hydrophilic surface: 131.047
 
 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: no related molecules available.