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CHEMSTAR-ZINC04523961

 MMsINC code: MMs01114547
Type: Neutral
Formula: C27H29N3O2
SMILES:   O=C(Nc1ccc(cc1)C(=O)N\N=C(\CCCCC)/c1ccccc1)c1cc(ccc1)C
InChI:   InChI=1/C27H29N3O2/c1-3-4-6-14-25(21-11-7-5-8-12-21)29-30-27(32)22-15-17-24(18-16-22)28-26(31)23-13-9-10-20(2)19-23/h5,7-13,15-19H,3-4,6,14H2,1-2H3,(H,28,31)(H,30,32)/b29-25+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.548 g/mol  logS: -8.03565  SlogP: 5.96172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138671  Sterimol/B1: 2.23311  Sterimol/B2: 2.80106  Sterimol/B3: 3.21517
  Sterimol/B4: 10.996  Sterimol/L: 23.2304 
 
 Surface and Volume Properties
  Accessible surface: 791.794  Positive charged surface: 459.668  Negative charged surface: 332.125  Volume: 441.25
  Hydrophobic surface: 678.245  Hydrophilic surface: 113.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.