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IBS-ZINC02411853

 MMsINC code: MMs01855480
Type: Neutral
Formula: C23H20N2O3
SMILES:   O=C1N(Cc2ccccc2)C(=O)C2C1C(N1C2c2c(C=C1)cccc2)C(=O)C
InChI:   InChI=1/C23H20N2O3/c1-14(26)20-18-19(21-17-10-6-5-9-16(17)11-12-24(20)21)23(28)25(22(18)27)13-15-7-3-2-4-8-15/h2-12,18-21H,13H2,1H3/t18-,19+,20+,21+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -4.02244  SlogP: 3.1485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.397089  Sterimol/B1: 2.53319  Sterimol/B2: 3.69324  Sterimol/B3: 5.06975
  Sterimol/B4: 9.11795  Sterimol/L: 12.2152 
 
 Surface and Volume Properties
  Accessible surface: 570.565  Positive charged surface: 344.874  Negative charged surface: 225.691  Volume: 352
  Hydrophobic surface: 498.181  Hydrophilic surface: 72.384
 
 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.