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CHEMBRIDGE-ZINC04121794

 MMsINC code: MMs00762143
Type: Neutral
Formula: C22H24N2O3
SMILES:   O=C1N(C(CC(C)C)C(=O)NC(C)c2ccccc2)C(=O)c2c1cccc2
InChI:   InChI=1/C22H24N2O3/c1-14(2)13-19(20(25)23-15(3)16-9-5-4-6-10-16)24-21(26)17-11-7-8-12-18(17)22(24)27/h4-12,14-15,19H,13H2,1-3H3,(H,23,25)/t15-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.445 g/mol  logS: -5.76183  SlogP: 3.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115109  Sterimol/B1: 2.29026  Sterimol/B2: 2.86593  Sterimol/B3: 5.47754
  Sterimol/B4: 8.20824  Sterimol/L: 17.498 
 
 Surface and Volume Properties
  Accessible surface: 637.944  Positive charged surface: 362.745  Negative charged surface: 275.199  Volume: 362.375
  Hydrophobic surface: 504.493  Hydrophilic surface: 133.451
 
 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.