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CHEMDIV-ZINC04188498

 MMsINC code: MMs00931613
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+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5913 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: 0.026689  Sterimol/B1: 3.14908  Sterimol/B2: 3.55603  Sterimol/B3: 3.8175
  Sterimol/B4: 6.74393  Sterimol/L: 18.145 
 
 Surface and Volume Properties
  Accessible surface: 612.763  Positive charged surface: 371.64  Negative charged surface: 241.123  Volume: 347.5
  Hydrophobic surface: 530.164  Hydrophilic surface: 82.599
 
 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.