MMsINC Database Search


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MMsINC code: MMs00177047

Type: Neutral
Formula: C₂₀H₁₈N₂O₄

SMILES:

o1cccc1C1N(CCc2c3c([nH]c2)cccc3)C(=O)C(=O)C1C(=O)C

InChI:

InChI=1/C20H18N2O4/c1-12(23)17-18(16-7-4-10-26-16)22(20(25)19(17)24)9-8-13-11-21-15-6-3-2-5-14(13)15/h2-7,10-11,17-18,21H,8-9H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2418 kcal/mol

Physical Properties
Molecular Weight: 350.374 g/mol	logS: -3.87124	SlogP: 2.75667	Reactive groups: 0

Topological Properties
Globularity: 0.106588	Sterimol/B1: 2.70911	Sterimol/B2: 2.91896	Sterimol/B3: 5.41063
Sterimol/B4: 7.83552	Sterimol/L: 16.2239

Surface and Volume Properties
Accessible surface: 602.285	Positive charged surface: 311.085	Negative charged surface: 285.512	Volume: 328
Hydrophobic surface: 446.543	Hydrophilic surface: 155.742

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00177048
ASINEX-ZINC00813583