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MMsINC code: MMs03413734

Type: Ionized
Formula: C₂₀H₂₁N₂O₃-

SMILES:

OC(CC)(C(=O)[O-])C=1C=CN(CC=1C)Cc1cc2c(nc1)cccc2

InChI:

InChI=1/C20H22N2O3/c1-3-20(25,19(23)24)17-8-9-22(12-14(17)2)13-15-10-16-6-4-5-7-18(16)21-11-15/h4-11,25H,3,12-13H2,1-2H3,(H,23,24)/p-1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.675 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -3.38137	SlogP: 2.038	Reactive groups: 0

Topological Properties
Globularity: 0.133013	Sterimol/B1: 2.64671	Sterimol/B2: 4.18324	Sterimol/B3: 4.52471
Sterimol/B4: 7.43756	Sterimol/L: 15.1787

Surface and Volume Properties
Accessible surface: 590.693	Positive charged surface: 361.128	Negative charged surface: 224.559	Volume: 334.5
Hydrophobic surface: 446.006	Hydrophilic surface: 144.687

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03413733
PUBCHEM-ZINC05846237