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AURORAFEINCHEMIE-ZINC02109701

 MMsINC code: MMs00450329
Type: Neutral
Formula: C23H24N2O2
SMILES:   O(C)c1ccccc1\C=C\C=C\C12NC(=O)CN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C23H24N2O2/c1-22(2)18-12-5-6-13-19(18)25-16-21(26)24-23(22,25)15-9-8-11-17-10-4-7-14-20(17)27-3/h4-15H,16H2,1-3H3,(H,24,26)/b11-8+,15-9+/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.457 g/mol  logS: -5.42044  SlogP: 3.8885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759246  Sterimol/B1: 3.01035  Sterimol/B2: 4.0108  Sterimol/B3: 5.72178
  Sterimol/B4: 6.93289  Sterimol/L: 16.6776 
 
 Surface and Volume Properties
  Accessible surface: 631.224  Positive charged surface: 389.497  Negative charged surface: 241.727  Volume: 362.875
  Hydrophobic surface: 520.837  Hydrophilic surface: 110.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.