MMsINC Database Search


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MMsINC code: MMs00800410

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1c2c(nc1-c1ccc(cc1)CNC(=O)c1ccccc1OC)cccc2

InChI:

InChI=1/C22H18N2O3/c1-26-19-8-4-2-6-17(19)21(25)23-14-15-10-12-16(13-11-15)22-24-18-7-3-5-9-20(18)27-22/h2-13H,14H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5241 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.66496	SlogP: 4.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0376484	Sterimol/B1: 2.96059	Sterimol/B2: 3.95272	Sterimol/B3: 3.96173
Sterimol/B4: 6.2568	Sterimol/L: 20.6257

Surface and Volume Properties
Accessible surface: 650.67	Positive charged surface: 401.283	Negative charged surface: 249.387	Volume: 344
Hydrophobic surface: 568.486	Hydrophilic surface: 82.184

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.