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MMsINC code: MMs02563464

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(CC)c1cc2c(NC(C)=C(C[NH+]3CCc4c(C3)cccc4)C2=O)cc1

InChI:

InChI=1/C22H24N2O2/c1-3-26-18-8-9-21-19(12-18)22(25)20(15(2)23-21)14-24-11-10-16-6-4-5-7-17(16)13-24/h4-9,12H,3,10-11,13-14H2,1-2H3,(H,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2008 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.42627	SlogP: 2.87507	Reactive groups: 1

Topological Properties
Globularity: 0.0595105	Sterimol/B1: 3.31593	Sterimol/B2: 3.65349	Sterimol/B3: 3.89701
Sterimol/B4: 8.38721	Sterimol/L: 18.3327

Surface and Volume Properties
Accessible surface: 639.714	Positive charged surface: 433.686	Negative charged surface: 206.027	Volume: 360.875
Hydrophobic surface: 554.596	Hydrophilic surface: 85.118

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

search links for this molecule:

Parent related molecule:

MMs02563463
OTAVA-ZINC01789138