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OAKWOOD-ZINC02565226

 MMsINC code: MMs02546262
Type: Neutral
Formula: C25H25N3O5
SMILES:   o1c(ccc1\C=C(\NC(=O)c1ccc(cc1)C)/C(=O)NCCCC)-c1ccc([N+](=O)[
O-])cc1
InChI:   InChI=1/C25H25N3O5/c1-3-4-15-26-25(30)22(27-24(29)19-7-5-17(2)6-8-19)16-21-13-14-23(33-21)18-9-11-20(12-10-18)28(31)32/h5-14,16H,3-4,15H2,1-2H3,(H,26,30)(H,27,29)/b22-16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.491 g/mol  logS: -8.49795  SlogP: 4.85042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0473461  Sterimol/B1: 2.492  Sterimol/B2: 4.99646  Sterimol/B3: 5.85763
  Sterimol/B4: 8.14198  Sterimol/L: 20.4693 
 
 Surface and Volume Properties
  Accessible surface: 737.414  Positive charged surface: 398.896  Negative charged surface: 338.517  Volume: 428.5
  Hydrophobic surface: 564.01  Hydrophilic surface: 173.404
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.