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MMsINC code: MMs00719993

Type: Ionized
Formula: C₂₀H₂₈NO₃+

SMILES:

O(CCC)c1ccc(OCCOCC[NH2+]Cc2ccccc2)cc1

InChI:

InChI=1/C20H27NO3/c1-2-13-23-19-8-10-20(11-9-19)24-16-15-22-14-12-21-17-18-6-4-3-5-7-18/h3-11,21H,2,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9631 kcal/mol

Physical Properties
Molecular Weight: 330.448 g/mol	logS: -3.66771	SlogP: 2.9008	Reactive groups: 0

Topological Properties
Globularity: 0.0543796	Sterimol/B1: 2.9253	Sterimol/B2: 4.75699	Sterimol/B3: 5.22694
Sterimol/B4: 7.17426	Sterimol/L: 18.9316

Surface and Volume Properties
Accessible surface: 702.698	Positive charged surface: 514.592	Negative charged surface: 188.106	Volume: 353.125
Hydrophobic surface: 642.758	Hydrophilic surface: 59.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Parent related molecule:

MMs00719992
CHEMBRIDGE-ZINC02823488