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MMsINC code: MMs01259150

Type: Neutral
Formula: C₂₂H₂₅N₂O₃+

SMILES:

O1CCOC=C1C(=O)N1CC[NH+](CC1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H24N2O3/c25-22(20-17-26-15-16-27-20)24-13-11-23(12-14-24)21(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,17,21H,11-16H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.344 kcal/mol

Physical Properties
Molecular Weight: 365.453 g/mol	logS: -3.74394	SlogP: 1.4868	Reactive groups: 0

Topological Properties
Globularity: 0.118601	Sterimol/B1: 2.50996	Sterimol/B2: 3.51314	Sterimol/B3: 4.75128
Sterimol/B4: 9.0346	Sterimol/L: 16.1718

Surface and Volume Properties
Accessible surface: 634.009	Positive charged surface: 432.478	Negative charged surface: 201.531	Volume: 368.875
Hydrophobic surface: 573.322	Hydrophilic surface: 60.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs01259151
ENAMINE-ZINC02626492