MMsINC Database Search


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MMsINC code: MMs03475067

Type: Ionized
Formula: C₂₀H₂₃N₂O₃+

SMILES:

o1cccc1C[NH+](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/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3709 kcal/mol

Physical Properties
Molecular Weight: 339.415 g/mol	logS: -3.95725	SlogP: 2.8989	Reactive groups: 1

Topological Properties
Globularity: 0.166183	Sterimol/B1: 2.49718	Sterimol/B2: 4.33843	Sterimol/B3: 6.10944
Sterimol/B4: 7.94334	Sterimol/L: 16.0702

Surface and Volume Properties
Accessible surface: 630.363	Positive charged surface: 404.82	Negative charged surface: 220.654	Volume: 343
Hydrophobic surface: 527.597	Hydrophilic surface: 102.766

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

MMs03475066
PUBCHEM-ZINC05979671