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ASINEX-ZINC04954485

 MMsINC code: MMs00412770
Type: Neutral
Formula: C21H21N3O4
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1cc(C(O)=O)c(NCc2cccnc2)cc1
InChI:   InChI=1/C21H21N3O4/c25-19-15-5-1-2-6-16(15)20(26)24(19)14-7-8-18(17(10-14)21(27)28)23-12-13-4-3-9-22-11-13/h3-4,7-11,15-16,23H,1-2,5-6,12H2,(H,27,28)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.5829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.416 g/mol  logS: -3.38853  SlogP: 3.3379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0260432  Sterimol/B1: 2.54271  Sterimol/B2: 3.95004  Sterimol/B3: 4.67529
  Sterimol/B4: 6.08429  Sterimol/L: 19.9991 
 
 Surface and Volume Properties
  Accessible surface: 625.044  Positive charged surface: 423.16  Negative charged surface: 201.884  Volume: 351.75
  Hydrophobic surface: 454.509  Hydrophilic surface: 170.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00412771
ASINEX-ZINC04954485