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CHEMDIV-ZINC04733218

 MMsINC code: MMs00945687
Type: Neutral
Formula: C25H25N3O5
SMILES:   O(C)c1cc2c(cc1OC)C(=O)N(C)C(C2C(=O)Nc1cc(OC)ccc1)c1cccnc1
InChI:   InChI=1/C25H25N3O5/c1-28-23(15-7-6-10-26-14-15)22(24(29)27-16-8-5-9-17(11-16)31-2)18-12-20(32-3)21(33-4)13-19(18)25(28)30/h5-14,22-23H,1-4H3,(H,27,29)/t22-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.278 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.491 g/mol  logS: -4.14078  SlogP: 3.7521  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212229  Sterimol/B1: 2.33255  Sterimol/B2: 2.49979  Sterimol/B3: 7.4887
  Sterimol/B4: 9.87722  Sterimol/L: 17.6518 
 
 Surface and Volume Properties
  Accessible surface: 713.049  Positive charged surface: 541.317  Negative charged surface: 171.732  Volume: 420.625
  Hydrophobic surface: 622.746  Hydrophilic surface: 90.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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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Ions/Tautomers related molecules: no related molecules available.