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ASINEX-ZINC05045395

 MMsINC code: MMs00440288
Type: Tautomer
Formula: C23H25N3O5
SMILES:   O1CCN(CC1)CCN1C(C(C(=O)c2cc(OC)ccc2)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H25N3O5/c1-30-18-6-2-4-16(14-18)21(27)19-20(17-5-3-7-24-15-17)26(23(29)22(19)28)9-8-25-10-12-31-13-11-25/h2-7,14-15,19-20H,8-13H2,1H3/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -2.74255  SlogP: 1.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725776  Sterimol/B1: 3.19683  Sterimol/B2: 3.39192  Sterimol/B3: 4.7466
  Sterimol/B4: 7.57202  Sterimol/L: 18.1796 
 
 Surface and Volume Properties
  Accessible surface: 643.097  Positive charged surface: 469.456  Negative charged surface: 173.641  Volume: 394.75
  Hydrophobic surface: 506.086  Hydrophilic surface: 137.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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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Parent related molecule:


MMs00440286
ASINEX-ZINC05045395