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ASINEX-ZINC04537145

 MMsINC code: MMs00349871
Type: Tautomer
Formula: C23H27N3O4
SMILES:   O(CCC)c1cc(ccc1)/C(/O)=C\1/C(N(CCN(C)C)C(=O)C/1=O)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/h5-11,15,20,27H,4,12-14H2,1-3H3/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.308 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: 0.100331  Sterimol/B1: 2.64871  Sterimol/B2: 4.55636  Sterimol/B3: 4.94775
  Sterimol/B4: 8.03122  Sterimol/L: 17.8467 
 
 Surface and Volume Properties
  Accessible surface: 665.066  Positive charged surface: 488.336  Negative charged surface: 176.73  Volume: 399.625
  Hydrophobic surface: 503.49  Hydrophilic surface: 161.576
 
 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:


MMs00349870
ASINEX-ZINC04537145