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IBS-ZINC02324797

MMsINC code: MMs01832616

Type: Neutral
Formula: C26H29NO2
SMILES:   O(C)c1ccc(cc1)C(CCN(Cc1ccccc1)C(=O)C)c1ccc(cc1)C
InChI:   InChI=1/C26H29NO2/c1-20-9-11-23(12-10-20)26(24-13-15-25(29-3)16-14-24)17-18-27(21(2)28)19-22-7-5-4-6-8-22/h4-16,26H,17-19H2,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.523 g/mol  logS: -5.63028  SlogP: 5.84072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122919  Sterimol/B1: 2.06638  Sterimol/B2: 3.50626  Sterimol/B3: 4.38725
  Sterimol/B4: 11.2638  Sterimol/L: 18.4954 
 
 Surface and Volume Properties
  Accessible surface: 705.761  Positive charged surface: 445.558  Negative charged surface: 260.203  Volume: 410
  Hydrophobic surface: 660.143  Hydrophilic surface: 45.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.