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ASINEX-ZINC04848285

 MMsINC code: MMs00378672
Type: Neutral
Formula: C21H26N4O4
SMILES:   O(CCNC(=O)CN(C(=O)CCC(=O)Nc1ncccc1)c1ccc(cc1)C)C
InChI:   InChI=1/C21H26N4O4/c1-16-6-8-17(9-7-16)25(15-20(27)23-13-14-29-2)21(28)11-10-19(26)24-18-5-3-4-12-22-18/h3-9,12H,10-11,13-15H2,1-2H3,(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)=91.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.463 g/mol  logS: -3.0835  SlogP: 1.90452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436617  Sterimol/B1: 2.13908  Sterimol/B2: 3.07213  Sterimol/B3: 4.50271
  Sterimol/B4: 10.5405  Sterimol/L: 21.6055 
 
 Surface and Volume Properties
  Accessible surface: 734.822  Positive charged surface: 541.38  Negative charged surface: 193.442  Volume: 386.875
  Hydrophobic surface: 603.705  Hydrophilic surface: 131.117
 
 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.