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MMsINC code: MMs03475066

Type: Neutral
Formula: C₂₀H₂₂N₂O₃

SMILES:

o1cccc1CN(Cc1cc2c(nc1)cccc2)CCC(OCC)=O

InChI:

InChI=1/C20H22N2O3/c1-2-24-20(23)9-10-22(15-18-7-5-11-25-18)14-16-12-17-6-3-4-8-19(17)21-13-16/h3-8,11-13H,2,9-10,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4014 kcal/mol

Physical Properties
Molecular Weight: 338.407 g/mol	logS: -3.98164	SlogP: 4.316	Reactive groups: 1

Topological Properties
Globularity: 0.133045	Sterimol/B1: 2.59058	Sterimol/B2: 4.5429	Sterimol/B3: 5.39603
Sterimol/B4: 8.62164	Sterimol/L: 16.035

Surface and Volume Properties
Accessible surface: 629.258	Positive charged surface: 393.451	Negative charged surface: 230.922	Volume: 335.625
Hydrophobic surface: 525.509	Hydrophilic surface: 103.749

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03475067
PUBCHEM-ZINC05979671