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MMsINC code: MMs02845891

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C(=O)C(c1ccccc1)c1c2c([nH]c1)cccc2)CC[NH+](CC)CC

InChI:

InChI=1/C22H26N2O2/c1-3-24(4-2)14-15-26-22(25)21(17-10-6-5-7-11-17)19-16-23-20-13-9-8-12-18(19)20/h5-13,16,21,23H,3-4,14-15H2,1-2H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9934 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.28836	SlogP: 2.7677	Reactive groups: 0

Topological Properties
Globularity: 0.194881	Sterimol/B1: 2.92764	Sterimol/B2: 3.61179	Sterimol/B3: 5.35328
Sterimol/B4: 8.81716	Sterimol/L: 15.5136

Surface and Volume Properties
Accessible surface: 658.229	Positive charged surface: 435.207	Negative charged surface: 219.857	Volume: 369.625
Hydrophobic surface: 535.471	Hydrophilic surface: 122.758

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02845890
PUBCHEM-ZINC02005567