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MMsINC code: MMs02854921

Type: Ionized
Formula: C₂₀H₂₃N₂O+

SMILES:

O(Cc1ccccc1)c1cc2c([nH]cc2C2[NH+](CCC2)C)cc1

InChI:

InChI=1/C20H22N2O/c1-22-11-5-8-20(22)18-13-21-19-10-9-16(12-17(18)19)23-14-15-6-3-2-4-7-15/h2-4,6-7,9-10,12-13,20-21H,5,8,11,14H2,1H3/p+1/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1096 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -3.8925	SlogP: 3.4584	Reactive groups: 0

Topological Properties
Globularity: 0.0834897	Sterimol/B1: 2.26687	Sterimol/B2: 2.72928	Sterimol/B3: 5.89084
Sterimol/B4: 7.53609	Sterimol/L: 16.3491

Surface and Volume Properties
Accessible surface: 592.321	Positive charged surface: 414.185	Negative charged surface: 175.432	Volume: 324.25
Hydrophobic surface: 507.872	Hydrophilic surface: 84.449

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

search links for this molecule:

Parent related molecule:

MMs02854920
PUBCHEM-ZINC02019260