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MMsINC code: MMs02293212

Type: Ionized
Formula: C₂₂H₂₅N₂O₂+

SMILES:

O(C(=O)c1n(c2c(c1)cccc2)Cc1ccccc1)CC[NH+]1CCCC1

InChI:

InChI=1/C22H24N2O2/c25-22(26-15-14-23-12-6-7-13-23)21-16-19-10-4-5-11-20(19)24(21)17-18-8-2-1-3-9-18/h1-5,8-11,16H,6-7,12-15,17H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9971 kcal/mol

Physical Properties
Molecular Weight: 349.454 g/mol	logS: -4.29722	SlogP: 2.7915	Reactive groups: 0

Topological Properties
Globularity: 0.139057	Sterimol/B1: 2.29742	Sterimol/B2: 3.11985	Sterimol/B3: 5.67801
Sterimol/B4: 9.05891	Sterimol/L: 15.8477

Surface and Volume Properties
Accessible surface: 600.492	Positive charged surface: 417.186	Negative charged surface: 179.274	Volume: 358.125
Hydrophobic surface: 558.463	Hydrophilic surface: 42.029

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:

MMs02293211
NCID-ZINC01654522