MMsINC Database Search


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MMsINC code: MMs02856137

Type: Ionized
Formula: C₂₀H₂₄NO₂+

SMILES:

o1c2c(ccc(OC)c2)c(-c2ccccc2)c1C[NH+](CC)CC

InChI:

InChI=1/C20H23NO2/c1-4-21(5-2)14-19-20(15-9-7-6-8-10-15)17-12-11-16(22-3)13-18(17)23-19/h6-13H,4-5,14H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5865 kcal/mol

Physical Properties
Molecular Weight: 310.417 g/mol	logS: -5.96137	SlogP: 3.7995	Reactive groups: 0

Topological Properties
Globularity: 0.139088	Sterimol/B1: 2.25906	Sterimol/B2: 2.90727	Sterimol/B3: 6.01538
Sterimol/B4: 7.78569	Sterimol/L: 16.0951

Surface and Volume Properties
Accessible surface: 573.031	Positive charged surface: 411.394	Negative charged surface: 157.684	Volume: 330.375
Hydrophobic surface: 501.68	Hydrophilic surface: 71.351

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02856136
PUBCHEM-ZINC02020812