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PUBCHEM-ZINC02881535

 MMsINC code: MMs02952506
Type: Neutral
Formula: C27H25N3O4
SMILES:   o1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2cc3c(cc2OC)cccc3)cc1
InChI:   InChI=1/C27H25N3O4/c1-33-25-18-20-6-3-2-5-19(20)17-23(25)26(31)28-21-8-10-22(11-9-21)29-12-14-30(15-13-29)27(32)24-7-4-16-34-24/h2-11,16-18H,12-15H2,1H3,(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=213.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.514 g/mol  logS: -6.94543  SlogP: 4.6561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235192  Sterimol/B1: 2.45332  Sterimol/B2: 2.98483  Sterimol/B3: 4.65352
  Sterimol/B4: 8.9056  Sterimol/L: 23.5314 
 
 Surface and Volume Properties
  Accessible surface: 752.184  Positive charged surface: 475.69  Negative charged surface: 266.201  Volume: 431.375
  Hydrophobic surface: 667.274  Hydrophilic surface: 84.91
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.