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IBS-ZINC05451029

 MMsINC code: MMs01947778
Type: Neutral
Formula: C23H24N2O4
SMILES:   O1C(CN(CC1C)CC(=O)NC=1Oc2c(cccc2)C(=O)C=1c1ccccc1)C
InChI:   InChI=1/C23H24N2O4/c1-15-12-25(13-16(2)28-15)14-20(26)24-23-21(17-8-4-3-5-9-17)22(27)18-10-6-7-11-19(18)29-23/h3-11,15-16H,12-14H2,1-2H3,(H,24,26)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.455 g/mol  logS: -5.6304  SlogP: 2.8559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0492842  Sterimol/B1: 2.95067  Sterimol/B2: 3.99151  Sterimol/B3: 6.13465
  Sterimol/B4: 8.2148  Sterimol/L: 16.5427 
 
 Surface and Volume Properties
  Accessible surface: 668.765  Positive charged surface: 439.908  Negative charged surface: 228.857  Volume: 376.875
  Hydrophobic surface: 565.382  Hydrophilic surface: 103.383
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.