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NIH-ZINC04092542

 MMsINC code: MMs02530688
Type: Neutral
Formula: C25H27N3O4
SMILES:   o1cccc1C(=O)N(C(C(=O)NC1CCCC1)c1ccncc1)Cc1ccccc1OC
InChI:   InChI=1/C25H27N3O4/c1-31-21-10-5-2-7-19(21)17-28(25(30)22-11-6-16-32-22)23(18-12-14-26-15-13-18)24(29)27-20-8-3-4-9-20/h2,5-7,10-16,20,23H,3-4,8-9,17H2,1H3,(H,27,29)/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -4.63312  SlogP: 4.4876  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.457128  Sterimol/B1: 2.54727  Sterimol/B2: 3.5781  Sterimol/B3: 7.09033
  Sterimol/B4: 10.1855  Sterimol/L: 13.6157 
 
 Surface and Volume Properties
  Accessible surface: 656.736  Positive charged surface: 469.068  Negative charged surface: 187.668  Volume: 420.25
  Hydrophobic surface: 605.844  Hydrophilic surface: 50.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.