MMsINC Database Search


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MMsINC code: MMs03855697

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O(C)c1cccc(\C=N\NC(=O)c2cc3c(cc2OC)cccc3)c1O

InChI:

InChI=1/C20H18N2O4/c1-25-17-9-5-8-15(19(17)23)12-21-22-20(24)16-10-13-6-3-4-7-14(13)11-18(16)26-2/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)=141.997 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -5.15484	SlogP: 3.3265	Reactive groups: 0

Topological Properties
Globularity: 0.00358373	Sterimol/B1: 2.37304	Sterimol/B2: 2.37796	Sterimol/B3: 4.58105
Sterimol/B4: 6.67788	Sterimol/L: 18.9899

Surface and Volume Properties
Accessible surface: 631.956	Positive charged surface: 426.447	Negative charged surface: 193.006	Volume: 333.875
Hydrophobic surface: 522.878	Hydrophilic surface: 109.078

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.