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AURORAFEINCHEMIE-ZINC03999926

 MMsINC code: MMs00460303
Type: Neutral
Formula: C22H24N2O2
SMILES:   O(C)c1ccccc1\C=C\C12NC(=O)CCN1c1c(cccc1)C2(C)C
InChI:   InChI=1/C22H24N2O2/c1-21(2)17-9-5-6-10-18(17)24-15-13-20(25)23-22(21,24)14-12-16-8-4-7-11-19(16)26-3/h4-12,14H,13,15H2,1-3H3,(H,23,25)/b14-12+/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=130.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.446 g/mol  logS: -4.48309  SlogP: 3.7224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.220036  Sterimol/B1: 2.91184  Sterimol/B2: 3.85527  Sterimol/B3: 6.41925
  Sterimol/B4: 7.35292  Sterimol/L: 14.3354 
 
 Surface and Volume Properties
  Accessible surface: 583.489  Positive charged surface: 378.326  Negative charged surface: 205.163  Volume: 348.5
  Hydrophobic surface: 488.689  Hydrophilic surface: 94.8
 
 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.