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PUBCHEM-ZINC02849776

 MMsINC code: MMs02937574
Type: Neutral
Formula: C26H23N3O3
SMILES:   O=C1N(CCCC(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)C(=O)c2c1cccc2
InChI:   InChI=1/C26H23N3O3/c1-2-28-22-11-6-5-8-18(22)21-16-17(13-14-23(21)28)27-24(30)12-7-15-29-25(31)19-9-3-4-10-20(19)26(29)32/h3-6,8-11,13-14,16H,2,7,12,15H2,1H3,(H,27,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.488 g/mol  logS: -6.37265  SlogP: 5.0957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318284  Sterimol/B1: 3.86963  Sterimol/B2: 4.33218  Sterimol/B3: 4.41543
  Sterimol/B4: 7.0296  Sterimol/L: 21.0584 
 
 Surface and Volume Properties
  Accessible surface: 725.6  Positive charged surface: 422.116  Negative charged surface: 292.549  Volume: 410.625
  Hydrophobic surface: 583.66  Hydrophilic surface: 141.94
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.