MMsINC Database Search


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MMsINC code: MMs01680148

Type: Neutral
Formula: C₂₀H₁₉N₃O₄

SMILES:

O(C(=O)c1cc2c([nH]c(C)c2C)cc1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C20H19N3O4/c1-11-12(2)22-17-8-5-14(9-16(11)17)20(26)27-10-18(24)23-15-6-3-13(4-7-15)19(21)25/h3-9,22H,10H2,1-2H3,(H2,21,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1553 kcal/mol

Physical Properties
Molecular Weight: 365.389 g/mol	logS: -4.77892	SlogP: 2.67914	Reactive groups: 0

Topological Properties
Globularity: 0.00876299	Sterimol/B1: 2.5566	Sterimol/B2: 2.69955	Sterimol/B3: 3.07308
Sterimol/B4: 5.86971	Sterimol/L: 21.4635

Surface and Volume Properties
Accessible surface: 647.233	Positive charged surface: 386.126	Negative charged surface: 255.741	Volume: 341
Hydrophobic surface: 431.172	Hydrophilic surface: 216.061

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.