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IBS-ZINC02447883

 MMsINC code: MMs01867524
Type: Neutral
Formula: C23H21N3O3
SMILES:   O=C\1N(CCc2ccccc2)C(=O)NC(=O)/C/1=C/c1c2c(n(c1)CC)cccc2
InChI:   InChI=1/C23H21N3O3/c1-2-25-15-17(18-10-6-7-11-20(18)25)14-19-21(27)24-23(29)26(22(19)28)13-12-16-8-4-3-5-9-16/h3-11,14-15H,2,12-13H2,1H3,(H,24,27,29)/b19-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.439 g/mol  logS: -5.0456  SlogP: 3.63207  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139035  Sterimol/B1: 2.16073  Sterimol/B2: 3.27328  Sterimol/B3: 7.54952
  Sterimol/B4: 8.98587  Sterimol/L: 16.2555 
 
 Surface and Volume Properties
  Accessible surface: 655.375  Positive charged surface: 388.036  Negative charged surface: 262.401  Volume: 370.25
  Hydrophobic surface: 507.511  Hydrophilic surface: 147.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.