MMsINC Database Search


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MMsINC code: MMs02610431

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(c1cc(OC)ccc1C(=O)C)c1ncc(cn1)-c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.616 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.93514	SlogP: 4.45552	Reactive groups: 0

Topological Properties
Globularity: 0.0837035	Sterimol/B1: 2.85461	Sterimol/B2: 4.68764	Sterimol/B3: 5.20397
Sterimol/B4: 6.66403	Sterimol/L: 17.8579

Surface and Volume Properties
Accessible surface: 602.856	Positive charged surface: 381.741	Negative charged surface: 210.826	Volume: 324.375
Hydrophobic surface: 542.641	Hydrophilic surface: 60.215

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.