MMsINC Database Search


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MMsINC code: MMs00160534

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

O1c2cc(ccc2OC1)CNC(=O)Cn1c2c(cccc2)c(C=O)c1C

InChI:

InChI=1/C20H18N2O4/c1-13-16(11-23)15-4-2-3-5-17(15)22(13)10-20(24)21-9-14-6-7-18-19(8-14)26-12-25-18/h2-8,11H,9-10,12H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7721 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.78386	SlogP: 3.34012	Reactive groups: 1

Topological Properties
Globularity: 0.0293396	Sterimol/B1: 2.12504	Sterimol/B2: 2.6648	Sterimol/B3: 3.70494
Sterimol/B4: 8.49811	Sterimol/L: 18.1511

Surface and Volume Properties
Accessible surface: 608.828	Positive charged surface: 374.587	Negative charged surface: 228.677	Volume: 329.125
Hydrophobic surface: 452.354	Hydrophilic surface: 156.474

Pharmacophoric Properties
Hydrogen bond donors: 1	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.