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MMsINC code: MMs01618667

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

o1cccc1C([NH+](C)C)CNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-24(2)19(20-14-9-15-26-20)16-23-22(25)21(17-10-5-3-6-11-17)18-12-7-4-8-13-18/h3-15,19,21H,16H2,1-2H3,(H,23,25)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0626 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.62791	SlogP: 2.509	Reactive groups: 0

Topological Properties
Globularity: 0.155812	Sterimol/B1: 2.9009	Sterimol/B2: 4.06903	Sterimol/B3: 4.6469
Sterimol/B4: 8.95445	Sterimol/L: 15.9274

Surface and Volume Properties
Accessible surface: 635.839	Positive charged surface: 410.858	Negative charged surface: 224.981	Volume: 368
Hydrophobic surface: 582.596	Hydrophilic surface: 53.243

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

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Parent related molecule:

MMs01618666
ENAMINE-ZINC05511554