MMsINC Database Search


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MMsINC code: MMs01227089

Type: Neutral
Formula: C₂₀H₁₈N₂O₃

SMILES:

O(C)c1cc2c(cc(cc2)C(=O)N\N=C\c2cc(ccc2O)C)cc1

InChI:

InChI=1/C20H18N2O3/c1-13-3-8-19(23)17(9-13)12-21-22-20(24)16-5-4-15-11-18(25-2)7-6-14(15)10-16/h3-12,23H,1-2H3,(H,22,24)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.166 kcal/mol

Physical Properties
Molecular Weight: 334.375 g/mol	logS: -5.57838	SlogP: 3.62632	Reactive groups: 0

Topological Properties
Globularity: 0.00280483	Sterimol/B1: 2.36872	Sterimol/B2: 2.5071	Sterimol/B3: 2.96281
Sterimol/B4: 5.75002	Sterimol/L: 21.7204

Surface and Volume Properties
Accessible surface: 613.011	Positive charged surface: 380.359	Negative charged surface: 222.031	Volume: 324.25
Hydrophobic surface: 499.423	Hydrophilic surface: 113.588

Pharmacophoric Properties
Hydrogen bond donors: 2	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.