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COMGENEX-ZINC06713935

 MMsINC code: MMs01192587
Type: Neutral
Formula: C23H24N2O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NC1CC1)c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H24N2O3/c1-2-25-13-19(17-5-3-4-6-20(17)25)18(12-23(26)24-16-8-9-16)15-7-10-21-22(11-15)28-14-27-21/h3-7,10-11,13,16,18H,2,8-9,12,14H2,1H3,(H,24,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.456 g/mol  logS: -4.13546  SlogP: 4.4569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271278  Sterimol/B1: 2.30167  Sterimol/B2: 2.91788  Sterimol/B3: 8.22243
  Sterimol/B4: 9.77808  Sterimol/L: 16.2802 
 
 Surface and Volume Properties
  Accessible surface: 667.657  Positive charged surface: 447.552  Negative charged surface: 217.61  Volume: 371.75
  Hydrophobic surface: 514.168  Hydrophilic surface: 153.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: no related molecules available.