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KEYORGANICS-ZINC04092560

 MMsINC code: MMs02122590
Type: Neutral
Formula: C23H20N2O3
SMILES:   O=C1N(CC(=O)NCC=C)C(=O)C2C1C1c3c(C2c2c1cccc2)cccc3
InChI:   InChI=1/C23H20N2O3/c1-2-11-24-17(26)12-25-22(27)20-18-13-7-3-4-8-14(13)19(21(20)23(25)28)16-10-6-5-9-15(16)18/h2-10,18-21H,1,11-12H2,(H,24,26)/t18-,19+,20-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -4.02769  SlogP: 2.1808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104913  Sterimol/B1: 3.43892  Sterimol/B2: 4.3618  Sterimol/B3: 4.76135
  Sterimol/B4: 5.79627  Sterimol/L: 18.422 
 
 Surface and Volume Properties
  Accessible surface: 630.038  Positive charged surface: 372.89  Negative charged surface: 257.148  Volume: 352.25
  Hydrophobic surface: 455.373  Hydrophilic surface: 174.665
 
 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.