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IBS-ZINC05274349

 MMsINC code: MMs01936711
Type: Neutral
Formula: C25H28N2O3
SMILES:   O1CCN(CC1)CC(O)Cn1cc(c2c1cccc2)\C=C\C(=O)c1ccc(cc1)C
InChI:   InChI=1/C25H28N2O3/c1-19-6-8-20(9-7-19)25(29)11-10-21-16-27(24-5-3-2-4-23(21)24)18-22(28)17-26-12-14-30-15-13-26/h2-11,16,22,28H,12-15,17-18H2,1H3/b11-10+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.167 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.51 g/mol  logS: -4.60817  SlogP: 3.80532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0401432  Sterimol/B1: 2.67703  Sterimol/B2: 3.56338  Sterimol/B3: 4.15937
  Sterimol/B4: 11.0088  Sterimol/L: 19.0451 
 
 Surface and Volume Properties
  Accessible surface: 728.432  Positive charged surface: 464.326  Negative charged surface: 258.76  Volume: 411.125
  Hydrophobic surface: 635.141  Hydrophilic surface: 93.291
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01936712
IBS-ZINC05274349