MMsINC Database Search


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MMsINC code: MMs02096629

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(c1nc(ncc1C(OCC)=O)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H18N2O3/c1-3-24-20(23)17-13-21-18(15-7-5-4-6-8-15)22-19(17)25-16-11-9-14(2)10-12-16/h4-13H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.4905 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -6.25023	SlogP: 4.42102	Reactive groups: 0

Topological Properties
Globularity: 0.0443217	Sterimol/B1: 3.48362	Sterimol/B2: 3.63612	Sterimol/B3: 5.79756
Sterimol/B4: 7.78211	Sterimol/L: 16.0751

Surface and Volume Properties
Accessible surface: 625.413	Positive charged surface: 400.867	Negative charged surface: 218.318	Volume: 326.75
Hydrophobic surface: 543.088	Hydrophilic surface: 82.325

Pharmacophoric Properties
Hydrogen bond donors: 0	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.