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ASINEX-ZINC00842079

 MMsINC code: MMs00188312
Type: Neutral
Formula: C26H24N2O3
SMILES:   O=C1N(C(C(CC(O)=O)=C1Nc1ccc(cc1)C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C26H24N2O3/c1-17-8-12-20(13-9-17)27-24-22(16-23(29)30)25(19-6-4-3-5-7-19)28(26(24)31)21-14-10-18(2)11-15-21/h3-15,25,27H,16H2,1-2H3,(H,29,30)/t25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.489 g/mol  logS: -6.39508  SlogP: 5.32774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225692  Sterimol/B1: 2.84247  Sterimol/B2: 4.58683  Sterimol/B3: 5.91841
  Sterimol/B4: 9.90173  Sterimol/L: 16.4021 
 
 Surface and Volume Properties
  Accessible surface: 686.961  Positive charged surface: 401.842  Negative charged surface: 285.119  Volume: 407
  Hydrophobic surface: 562.771  Hydrophilic surface: 124.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00188313
ASINEX-ZINC00842079