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MMsINC code: MMs01431953

Type: Ionized
Formula: C₂₂H₂₃N₂O₂+

SMILES:

o1c2c(cc1C(=O)N1CC[NH+](CC1)C\C=C\c1ccccc1)cccc2

InChI:

InChI=1/C22H22N2O2/c25-22(21-17-19-10-4-5-11-20(19)26-21)24-15-13-23(14-16-24)12-6-9-18-7-2-1-3-8-18/h1-11,17H,12-16H2/p+1/b9-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6203 kcal/mol

Physical Properties
Molecular Weight: 347.438 g/mol	logS: -5.31933	SlogP: 2.4869	Reactive groups: 0

Topological Properties
Globularity: 0.0683814	Sterimol/B1: 3.39363	Sterimol/B2: 4.004	Sterimol/B3: 4.50905
Sterimol/B4: 8.00512	Sterimol/L: 17.3413

Surface and Volume Properties
Accessible surface: 646.858	Positive charged surface: 417.366	Negative charged surface: 223.907	Volume: 358.625
Hydrophobic surface: 574.451	Hydrophilic surface: 72.407

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:

MMs01431952
ENAMINE-ZINC03420985