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MMsINC code: MMs03541850

Type: Ionized
Formula: C₂₂H₂₆N₃O₂+

SMILES:

Oc1cc2[nH]cc(c2cc1)CC[NH+]1CCC(NC(=O)c2ccccc2)CC1

InChI:

InChI=1/C22H25N3O2/c26-19-6-7-20-17(15-23-21(20)14-19)8-11-25-12-9-18(10-13-25)24-22(27)16-4-2-1-3-5-16/h1-7,14-15,18,23,26H,8-13H2,(H,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0933 kcal/mol

Physical Properties
Molecular Weight: 364.469 g/mol	logS: -3.71421	SlogP: 1.89327	Reactive groups: 0

Topological Properties
Globularity: 0.031568	Sterimol/B1: 2.49956	Sterimol/B2: 4.52677	Sterimol/B3: 4.72132
Sterimol/B4: 4.73102	Sterimol/L: 21.7036

Surface and Volume Properties
Accessible surface: 667.809	Positive charged surface: 441.625	Negative charged surface: 221.372	Volume: 370.125
Hydrophobic surface: 513.808	Hydrophilic surface: 154.001

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs03541849
PUBCHEM-ZINC06095774