MMsINC Database Search


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MMsINC code: MMs01045600

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C)c1ccccc1CN1C=CN(CC(=O)Nc2ccccc2)C(=O)C1=O

InChI:

InChI=1/C20H19N3O4/c1-27-17-10-6-5-7-15(17)13-22-11-12-23(20(26)19(22)25)14-18(24)21-16-8-3-2-4-9-16/h2-12H,13-14H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.553 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -3.72657	SlogP: 2.2423	Reactive groups: 0

Topological Properties
Globularity: 0.0628243	Sterimol/B1: 2.41934	Sterimol/B2: 3.52029	Sterimol/B3: 4.17953
Sterimol/B4: 7.32474	Sterimol/L: 18.7426

Surface and Volume Properties
Accessible surface: 624.581	Positive charged surface: 393.236	Negative charged surface: 231.346	Volume: 341.375
Hydrophobic surface: 513.874	Hydrophilic surface: 110.707

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.