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CHEMDIV-ZINC02940898

 MMsINC code: MMs00895436
Type: Neutral
Formula: C22H24N2O4
SMILES:   O1c2cc(ccc2OC1)CNC(=O)C1CC(=O)N(C1)CCc1ccc(cc1)C
InChI:   InChI=1/C22H24N2O4/c1-15-2-4-16(5-3-15)8-9-24-13-18(11-21(24)25)22(26)23-12-17-6-7-19-20(10-17)28-14-27-19/h2-7,10,18H,8-9,11-14H2,1H3,(H,23,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.444 g/mol  logS: -3.64322  SlogP: 2.69749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022571  Sterimol/B1: 3.49157  Sterimol/B2: 3.66567  Sterimol/B3: 3.84476
  Sterimol/B4: 4.41765  Sterimol/L: 22.9098 
 
 Surface and Volume Properties
  Accessible surface: 692.859  Positive charged surface: 453.727  Negative charged surface: 239.132  Volume: 369.125
  Hydrophobic surface: 552.796  Hydrophilic surface: 140.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.