MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02435412

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O=C1N(Cc2ccccc2)C(=O)C2(CC[NH+](CC2)C)C1c1ccccc1

InChI:

InChI=1/C22H24N2O2/c1-23-14-12-22(13-15-23)19(18-10-6-3-7-11-18)20(25)24(21(22)26)16-17-8-4-2-5-9-17/h2-11,19H,12-16H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6075 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -3.72202	SlogP: 1.9005	Reactive groups: 0

Topological Properties
Globularity: 0.152498	Sterimol/B1: 1.98141	Sterimol/B2: 3.62511	Sterimol/B3: 3.95965
Sterimol/B4: 9.49554	Sterimol/L: 15.4987

Surface and Volume Properties
Accessible surface: 591.273	Positive charged surface: 403.619	Negative charged surface: 187.654	Volume: 355.875
Hydrophobic surface: 502.402	Hydrophilic surface: 88.871

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02435411
NCID-ZINC05063906