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MMsINC code: MMs03495888

Type: Ionized
Formula: C₂₂H₃₀ClN₂O₂+

SMILES:

Clc1ccc(cc1)C(OCC[NH+]1CCN(CC1)CC(O)C)c1ccccc1

InChI:

InChI=1/C22H29ClN2O2/c1-18(26)17-25-13-11-24(12-14-25)15-16-27-22(19-5-3-2-4-6-19)20-7-9-21(23)10-8-20/h2-10,18,22,26H,11-17H2,1H3/p+1/t18-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.609 kcal/mol

Physical Properties
Molecular Weight: 389.947 g/mol	logS: -4.04817	SlogP: 2.1228	Reactive groups: 0

Topological Properties
Globularity: 0.214144	Sterimol/B1: 3.02562	Sterimol/B2: 5.68264	Sterimol/B3: 6.72051
Sterimol/B4: 6.85402	Sterimol/L: 16.7564

Surface and Volume Properties
Accessible surface: 673.854	Positive charged surface: 442.143	Negative charged surface: 231.711	Volume: 397.25
Hydrophobic surface: 597.512	Hydrophilic surface: 76.342

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03495887
PUBCHEM-ZINC06020737