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NANOSIN-ZINC00651837

 MMsINC code: MMs02192920
Type: Neutral
Formula: C26H25N3O3
SMILES:   O\1c2cc(N(CC)CC)ccc2C=C(C(=O)N)/C/1=N\c1ccc(Oc2ccccc2)cc1
InChI:   InChI=1/C26H25N3O3/c1-3-29(4-2)20-13-10-18-16-23(25(27)30)26(32-24(18)17-20)28-19-11-14-22(15-12-19)31-21-8-6-5-7-9-21/h5-17H,3-4H2,1-2H3,(H2,27,30)/b28-26-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.504 g/mol  logS: -7.34232  SlogP: 5.3164  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03289  Sterimol/B1: 2.52283  Sterimol/B2: 3.53808  Sterimol/B3: 4.57193
  Sterimol/B4: 9.90758  Sterimol/L: 19.86 
 
 Surface and Volume Properties
  Accessible surface: 729.863  Positive charged surface: 458.675  Negative charged surface: 271.188  Volume: 419.875
  Hydrophobic surface: 565.342  Hydrophilic surface: 164.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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: no related molecules available.