MMsINC Database Search


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MMsINC code: MMs00838601

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CC(=O)N(CCc1ncccc1)C

InChI:

InChI=1/C19H19N3O3/c1-22(11-9-13-6-4-5-10-20-13)17(23)12-15-14-7-2-3-8-16(14)21-18(15)19(24)25/h2-8,10,21H,9,11-12H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6144 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -2.62286	SlogP: 2.50464	Reactive groups: 0

Topological Properties
Globularity: 0.136377	Sterimol/B1: 2.07973	Sterimol/B2: 3.56094	Sterimol/B3: 6.94301
Sterimol/B4: 7.44354	Sterimol/L: 16.0471

Surface and Volume Properties
Accessible surface: 600.364	Positive charged surface: 390.888	Negative charged surface: 205.792	Volume: 323.875
Hydrophobic surface: 466.05	Hydrophilic surface: 134.314

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00838602
CHEMDIV-ZINC00201552