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MMsINC code: MMs02495134

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

o1nc(c2c1cccc2)\C=C/c1ccccc1OCC[NH+](CC)CC

InChI:

InChI=1/C21H24N2O2/c1-3-23(4-2)15-16-24-20-11-7-5-9-17(20)13-14-19-18-10-6-8-12-21(18)25-22-19/h5-14H,3-4,15-16H2,1-2H3/p+1/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3848 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -4.85641	SlogP: 3.3017	Reactive groups: 0

Topological Properties
Globularity: 0.163974	Sterimol/B1: 3.50349	Sterimol/B2: 4.6455	Sterimol/B3: 5.16926
Sterimol/B4: 7.46071	Sterimol/L: 15.9586

Surface and Volume Properties
Accessible surface: 606.556	Positive charged surface: 407.517	Negative charged surface: 194.715	Volume: 355
Hydrophobic surface: 554.54	Hydrophilic surface: 52.016

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:

MMs02495133
NCID-ZINC05758991