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CHEMDIV-ZINC04188508

 MMsINC code: MMs00931615
Type: Neutral
Formula: C22H22N2O3
SMILES:   O=C1N(C(=O)C2C1CCCC2)c1cc(ccc1)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H22N2O3/c1-14-7-2-5-12-19(14)23-20(25)15-8-6-9-16(13-15)24-21(26)17-10-3-4-11-18(17)22(24)27/h2,5-9,12-13,17-18H,3-4,10-11H2,1H3,(H,23,25)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.37 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.429 g/mol  logS: -5.24337  SlogP: 3.92692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171833  Sterimol/B1: 2.29542  Sterimol/B2: 3.64768  Sterimol/B3: 4.13103
  Sterimol/B4: 6.55125  Sterimol/L: 18.976 
 
 Surface and Volume Properties
  Accessible surface: 618.359  Positive charged surface: 374.312  Negative charged surface: 244.048  Volume: 348.375
  Hydrophobic surface: 526.817  Hydrophilic surface: 91.542
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.