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PUBCHEM-ZINC02862829

MMsINC code: MMs02945157

Type: Neutral
Formula: C25H26N2O2
SMILES:   O=C(Nc1cccc(C)c1C)c1ccccc1NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C25H26N2O2/c1-4-20(19-12-6-5-7-13-19)24(28)27-23-15-9-8-14-21(23)25(29)26-22-16-10-11-17(2)18(22)3/h5-16,20H,4H2,1-3H3,(H,26,29)(H,27,28)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=129.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.495 g/mol  logS: -6.73771  SlogP: 5.68804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445767  Sterimol/B1: 2.54683  Sterimol/B2: 2.60792  Sterimol/B3: 5.6765
  Sterimol/B4: 9.3804  Sterimol/L: 19.1597 
 
 Surface and Volume Properties
  Accessible surface: 685.111  Positive charged surface: 412.517  Negative charged surface: 272.593  Volume: 395
  Hydrophobic surface: 620.633  Hydrophilic surface: 64.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.