MMsINC Database Search


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MMsINC code: MMs01658440

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

O(C(=O)c1c2c([nH]c1)cccc2)CC(=O)N(CCC#N)c1ccccc1

InChI:

InChI=1/C20H17N3O3/c21-11-6-12-23(15-7-2-1-3-8-15)19(24)14-26-20(25)17-13-22-18-10-5-4-9-16(17)18/h1-5,7-10,13,22H,6,12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9273 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.20624	SlogP: 3.27158	Reactive groups: 0

Topological Properties
Globularity: 0.0354362	Sterimol/B1: 2.57414	Sterimol/B2: 3.51821	Sterimol/B3: 3.76162
Sterimol/B4: 8.94907	Sterimol/L: 18.6183

Surface and Volume Properties
Accessible surface: 621.318	Positive charged surface: 338.075	Negative charged surface: 278.087	Volume: 332.75
Hydrophobic surface: 429.728	Hydrophilic surface: 191.59

Pharmacophoric Properties
Hydrogen bond donors: 1	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.