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ASINEX-ZINC04199693

 MMsINC code: MMs00317477
Type: Neutral
Formula: C22H19NO3
SMILES:   O=C1C2C3C(C(C1)c1c2cccc1)C(=O)N(c1cccc(C)c1C)C3=O
InChI:   InChI=1/C22H19NO3/c1-11-6-5-9-16(12(11)2)23-21(25)19-15-10-17(24)18(20(19)22(23)26)14-8-4-3-7-13(14)15/h3-9,15,18-20H,10H2,1-2H3/t15-,18-,19+,20-/m0/s1

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Potential Energy
Epot(MMFF94)=98.1927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.398 g/mol  logS: -4.28895  SlogP: 3.26284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139227  Sterimol/B1: 3.60706  Sterimol/B2: 3.95392  Sterimol/B3: 4.04029
  Sterimol/B4: 5.88089  Sterimol/L: 14.1202 
 
 Surface and Volume Properties
  Accessible surface: 539.007  Positive charged surface: 302.962  Negative charged surface: 236.045  Volume: 326.875
  Hydrophobic surface: 446.07  Hydrophilic surface: 92.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.