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MMsINC code: MMs01587779

Type: Ionized
Formula: C₂₂H₂₃N₂O₂+

SMILES:

O1CC[NH+](CC1)Cc1ccc(cc1)C(=O)Nc1cc2c(cc1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-22(23-21-10-9-18-3-1-2-4-20(18)15-21)19-7-5-17(6-8-19)16-24-11-13-26-14-12-24/h1-10,15H,11-14,16H2,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3999 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -5.37129	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.0361807	Sterimol/B1: 3.94686	Sterimol/B2: 4.1219	Sterimol/B3: 4.12504
Sterimol/B4: 4.52769	Sterimol/L: 21.2479

Surface and Volume Properties
Accessible surface: 634.592	Positive charged surface: 419.701	Negative charged surface: 204.401	Volume: 353.625
Hydrophobic surface: 558.63	Hydrophilic surface: 75.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs01587778
ENAMINE-ZINC05112544