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IFLAB-ZINC02458272

 MMsINC code: MMs01991196
Type: Neutral
Formula: C26H28N2O2
SMILES:   O(c1ccc(cc1)C(N1CCN(CC1)c1cc(C)c(cc1)C=O)C)c1ccccc1
InChI:   InChI=1/C26H28N2O2/c1-20-18-24(11-8-23(20)19-29)28-16-14-27(15-17-28)21(2)22-9-12-26(13-10-22)30-25-6-4-3-5-7-25/h3-13,18-19,21H,14-17H2,1-2H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=189.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.522 g/mol  logS: -5.71687  SlogP: 5.57852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0406939  Sterimol/B1: 2.1168  Sterimol/B2: 2.84867  Sterimol/B3: 4.86375
  Sterimol/B4: 8.9189  Sterimol/L: 21.19 
 
 Surface and Volume Properties
  Accessible surface: 699.42  Positive charged surface: 453.656  Negative charged surface: 245.764  Volume: 406
  Hydrophobic surface: 609.02  Hydrophilic surface: 90.4
 
 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


MMs01991197
IFLAB-ZINC02458272