MMsINC Database Search


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MMsINC code: MMs01944387

Type: Neutral
Formula: C₂₀H₁₆N₂O₃

SMILES:

O1c2c(-c3c(cccc3)C1=O)ccc(O)c2CNCc1ncccc1

InChI:

InChI=1/C20H16N2O3/c23-18-9-8-15-14-6-1-2-7-16(14)20(24)25-19(15)17(18)12-21-11-13-5-3-4-10-22-13/h1-10,21,23H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.221 kcal/mol

Physical Properties
Molecular Weight: 332.359 g/mol	logS: -4.73279	SlogP: 3.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0725629	Sterimol/B1: 2.92294	Sterimol/B2: 4.04933	Sterimol/B3: 4.46021
Sterimol/B4: 6.42121	Sterimol/L: 16.3909

Surface and Volume Properties
Accessible surface: 581.823	Positive charged surface: 345.523	Negative charged surface: 225.608	Volume: 312.875
Hydrophobic surface: 459.464	Hydrophilic surface: 122.359

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

MMs01944388
IBS-ZINC05354442