MMsINC Database Search


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MMsINC code: MMs00117346

Type: Tautomer
Formula: C₁₉H₂₂N₂O₂

SMILES:

O(CC(=O)N1CCN(CC1)c1ccccc1)c1cc(ccc1)C

InChI:

InChI=1/C19H22N2O2/c1-16-6-5-9-18(14-16)23-15-19(22)21-12-10-20(11-13-21)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.96 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.84635	SlogP: 2.72262	Reactive groups: 0

Topological Properties
Globularity: 0.0401923	Sterimol/B1: 2.72317	Sterimol/B2: 4.07056	Sterimol/B3: 4.6908
Sterimol/B4: 4.99657	Sterimol/L: 19.1808

Surface and Volume Properties
Accessible surface: 591.366	Positive charged surface: 380.076	Negative charged surface: 211.29	Volume: 315.625
Hydrophobic surface: 536.399	Hydrophilic surface: 54.967

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00117345
ASINEX-ZINC00317032