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CHEMDIV-ZINC03614335

 MMsINC code: MMs00911239
Type: Neutral
Formula: C23H28N2O3
SMILES:   O1c2cc(ccc2OC1)C(N1CCCCC1)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C23H28N2O3/c1-16(2)17-6-9-19(10-7-17)24-23(26)22(25-12-4-3-5-13-25)18-8-11-20-21(14-18)28-15-27-20/h6-11,14,16,22H,3-5,12-13,15H2,1-2H3,(H,24,26)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.46637  SlogP: 4.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0758094  Sterimol/B1: 4.05201  Sterimol/B2: 4.23541  Sterimol/B3: 6.35917
  Sterimol/B4: 7.58434  Sterimol/L: 16.5807 
 
 Surface and Volume Properties
  Accessible surface: 673.323  Positive charged surface: 481.343  Negative charged surface: 191.98  Volume: 381.5
  Hydrophobic surface: 556.478  Hydrophilic surface: 116.845
 
 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


MMs00911240
CHEMDIV-ZINC03614335