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ASINEX-ZINC00714600

 MMsINC code: MMs00152330
Type: Tautomer
Formula: C26H28N2O3
SMILES:   O=C1C2C(N=C(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/h4-6,8-10,12-15,23-25H,7,11,16H2,1-3H3/t23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.521 g/mol  logS: -4.30863  SlogP: 4.7997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148484  Sterimol/B1: 2.58342  Sterimol/B2: 3.59167  Sterimol/B3: 5.90271
  Sterimol/B4: 8.42332  Sterimol/L: 16.5491 
 
 Surface and Volume Properties
  Accessible surface: 684.123  Positive charged surface: 486.378  Negative charged surface: 197.745  Volume: 411.125
  Hydrophobic surface: 610.784  Hydrophilic surface: 73.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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