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IFLAB-ZINC03911787

 MMsINC code: MMs02006834
Type: Neutral
Formula: C22H24N2O3
SMILES:   O(C)c1cc2nc(O)c(cc2cc1)CCNC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C22H24N2O3/c1-3-19(15-7-5-4-6-8-15)22(26)23-12-11-17-13-16-9-10-18(27-2)14-20(16)24-21(17)25/h4-10,13-14,19H,3,11-12H2,1-2H3,(H,23,26)(H,24,25)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -4.72707  SlogP: 3.80147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553961  Sterimol/B1: 2.36136  Sterimol/B2: 3.55594  Sterimol/B3: 4.33735
  Sterimol/B4: 7.12162  Sterimol/L: 20.3773 
 
 Surface and Volume Properties
  Accessible surface: 662.221  Positive charged surface: 433.899  Negative charged surface: 223.785  Volume: 361
  Hydrophobic surface: 524.824  Hydrophilic surface: 137.397
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.