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MMsINC code: MMs03506430

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.06 kcal/mol

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

Topological Properties
Globularity: 0.235183	Sterimol/B1: 2.79398	Sterimol/B2: 5.32764	Sterimol/B3: 6.63329
Sterimol/B4: 7.48431	Sterimol/L: 16.7121

Surface and Volume Properties
Accessible surface: 665.318	Positive charged surface: 440.531	Negative charged surface: 224.787	Volume: 399.125
Hydrophobic surface: 590.437	Hydrophilic surface: 74.881

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:

MMs03506429
PUBCHEM-ZINC06036553