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ASINEX-ZINC00714600

 MMsINC code: MMs00152332
Type: Tautomer
Formula: C26H28N2O3
SMILES:   O=C1C2C(=NC(C)=C(C(OCc3ccccc3)=O)C2c2ccc(N(C)C)cc2)CCC1
InChI:   InChI=1/C26H28N2O3/c1-17-23(26(30)31-16-18-8-5-4-6-9-18)24(19-12-14-20(15-13-19)28(2)3)25-21(27-17)10-7-11-22(25)29/h4-6,8-9,12-15,24-25H,7,10-11,16H2,1-3H3/t24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=186.699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.76351  SlogP: 4.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194937  Sterimol/B1: 2.17014  Sterimol/B2: 2.41135  Sterimol/B3: 6.30491
  Sterimol/B4: 10.3699  Sterimol/L: 15.7595 
 
 Surface and Volume Properties
  Accessible surface: 671.457  Positive charged surface: 505.884  Negative charged surface: 165.573  Volume: 411.625
  Hydrophobic surface: 628.125  Hydrophilic surface: 43.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00152329
ASINEX-ZINC00714600