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CHEMSTAR-ZINC01858815

MMsINC code: MMs01079451

Type: Neutral
Formula: C25H27N3O4
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc(OCCC)cc2)cc1
InChI:   InChI=1/C25H27N3O4/c1-2-17-31-22-11-5-19(6-12-22)24(29)26-20-7-9-21(10-8-20)27-13-15-28(16-14-27)25(30)23-4-3-18-32-23/h3-12,18H,2,13-17H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=186.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.508 g/mol  logS: -5.59653  SlogP: 4.2831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177247  Sterimol/B1: 2.52505  Sterimol/B2: 2.94515  Sterimol/B3: 4.12261
  Sterimol/B4: 6.57579  Sterimol/L: 25.3615 
 
 Surface and Volume Properties
  Accessible surface: 753.593  Positive charged surface: 482.589  Negative charged surface: 271.004  Volume: 419
  Hydrophobic surface: 638.344  Hydrophilic surface: 115.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.