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IBS-ZINC02353652

 MMsINC code: MMs01841180
Type: Neutral
Formula: C26H25NO
SMILES:   O=C(NC1c2c(-c3c1cccc3)cccc2)C(C1CCCC1)c1ccccc1
InChI:   InChI=1/C26H25NO/c28-26(24(19-12-4-5-13-19)18-10-2-1-3-11-18)27-25-22-16-8-6-14-20(22)21-15-7-9-17-23(21)25/h1-3,6-11,14-17,19,24-25H,4-5,12-13H2,(H,27,28)/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.4154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.492 g/mol  logS: -8.06977  SlogP: 5.9421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763837  Sterimol/B1: 2.82806  Sterimol/B2: 3.60037  Sterimol/B3: 3.75894
  Sterimol/B4: 9.26318  Sterimol/L: 14.0326 
 
 Surface and Volume Properties
  Accessible surface: 633.91  Positive charged surface: 384.219  Negative charged surface: 240.032  Volume: 380.125
  Hydrophobic surface: 613.888  Hydrophilic surface: 20.022
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.