MMsINC Database Search


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MMsINC code: MMs01143545

Type: Neutral
Formula: C₂₂H₁₈N₂O₃

SMILES:

o1cccc1C(=O)NCc1c2c(ccnc2)c(cc1)-c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6012 kcal/mol

Physical Properties
Molecular Weight: 358.397 g/mol	logS: -6.14698	SlogP: 4.6998	Reactive groups: 0

Topological Properties
Globularity: 0.0753543	Sterimol/B1: 3.19107	Sterimol/B2: 4.28102	Sterimol/B3: 4.3315
Sterimol/B4: 6.45065	Sterimol/L: 19.8404

Surface and Volume Properties
Accessible surface: 624.655	Positive charged surface: 385.06	Negative charged surface: 227.049	Volume: 341.75
Hydrophobic surface: 539.369	Hydrophilic surface: 85.286

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.