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ASINEX-ZINC04537139

 MMsINC code: MMs00349861
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)C(=O)C=1C(N(CCN(C)C)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C23H27N3O4/c1-4-14-30-18-7-5-6-17(15-18)21(27)19-20(16-8-10-24-11-9-16)26(13-12-25(2)3)23(29)22(19)28/h5-11,15,20,28H,4,12-14H2,1-3H3/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.648 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.08171  SlogP: 3.1058  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0963528  Sterimol/B1: 4.22224  Sterimol/B2: 4.49575  Sterimol/B3: 6.31217
  Sterimol/B4: 7.49018  Sterimol/L: 20.0864 
 
 Surface and Volume Properties
  Accessible surface: 717.581  Positive charged surface: 525.317  Negative charged surface: 192.265  Volume: 403.25
  Hydrophobic surface: 567.056  Hydrophilic surface: 150.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00349860
ASINEX-ZINC04537139