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PUBCHEM-ZINC00689155

 MMsINC code: MMs02728016
Type: Neutral
Formula: C27H25N3O3
SMILES:   O(CC(C)C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(=O)N
InChI:   InChI=1/C27H25N3O3/c1-17(2)16-33-21-7-5-6-19(14-21)25-15-23(22-8-3-4-9-24(22)30-25)27(32)29-20-12-10-18(11-13-20)26(28)31/h3-15,17H,16H2,1-2H3,(H2,28,31)(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.515 g/mol  logS: -7.37184  SlogP: 5.2878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013847  Sterimol/B1: 2.32719  Sterimol/B2: 4.01631  Sterimol/B3: 5.2329
  Sterimol/B4: 7.6176  Sterimol/L: 23.3004 
 
 Surface and Volume Properties
  Accessible surface: 759.201  Positive charged surface: 440.865  Negative charged surface: 308.112  Volume: 427.25
  Hydrophobic surface: 564.488  Hydrophilic surface: 194.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.