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ASINEX-ZINC04537157

 MMsINC code: MMs00349891
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)c1cccnc1
InChI:   InChI=1/C23H27N3O4/c1-4-13-30-18-9-5-7-16(14-18)21(27)19-20(17-8-6-10-24-15-17)26(12-11-25(2)3)23(29)22(19)28/h5-10,14-15,20,27H,4,11-13H2,1-3H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -3.08171  SlogP: 2.9492  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0779921  Sterimol/B1: 3.30068  Sterimol/B2: 3.94343  Sterimol/B3: 4.68573
  Sterimol/B4: 7.62146  Sterimol/L: 18.5977 
 
 Surface and Volume Properties
  Accessible surface: 669.141  Positive charged surface: 486.019  Negative charged surface: 183.122  Volume: 397.75
  Hydrophobic surface: 508.701  Hydrophilic surface: 160.44
 
 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:


MMs00349890
ASINEX-ZINC04537157