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MMsINC code: MMs02817962

Type: Ionized
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)CC[NH+](CC)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6731 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.39926	SlogP: 3.0375	Reactive groups: 0

Topological Properties
Globularity: 0.119095	Sterimol/B1: 2.48137	Sterimol/B2: 3.9042	Sterimol/B3: 5.65822
Sterimol/B4: 7.61418	Sterimol/L: 15.6728

Surface and Volume Properties
Accessible surface: 588.188	Positive charged surface: 393.463	Negative charged surface: 189.117	Volume: 373.25
Hydrophobic surface: 494.315	Hydrophilic surface: 93.873

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

search links for this molecule:

Parent related molecule:

MMs02817961
PUBCHEM-ZINC01654521