MMsINC Database Search


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MMsINC code: MMs00110193

Type: Neutral
Formula: C₂₀H₁₇N₃O₃

SMILES:

OC=1c2c(N(CCC)C(=O)C=1C=1NC(=O)c3c(N=1)cccc3)cccc2

InChI:

InChI=1/C20H17N3O3/c1-2-11-23-15-10-6-4-8-13(15)17(24)16(20(23)26)18-21-14-9-5-3-7-12(14)19(25)22-18/h3-10,24H,2,11H2,1H3,(H,21,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.585 kcal/mol

Physical Properties
Molecular Weight: 347.374 g/mol	logS: -4.92276	SlogP: 3.1859	Reactive groups: 0

Topological Properties
Globularity: 0.0596167	Sterimol/B1: 2.19211	Sterimol/B2: 3.36507	Sterimol/B3: 4.13284
Sterimol/B4: 9.12286	Sterimol/L: 15.9389

Surface and Volume Properties
Accessible surface: 577.208	Positive charged surface: 341.351	Negative charged surface: 235.857	Volume: 321.75
Hydrophobic surface: 426.558	Hydrophilic surface: 150.65

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: no related molecules available.