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MMsINC code: MMs03791281

Type: Ionized
Formula: C₁₉H₂₅ClN₃O₂+

SMILES:

Clc1ccc(OCC(O)CN2CC[NH+](CC2)Cc2ccncc2)cc1

InChI:

InChI=1/C19H24ClN3O2/c20-17-1-3-19(4-2-17)25-15-18(24)14-23-11-9-22(10-12-23)13-16-5-7-21-8-6-16/h1-8,18,24H,9-15H2/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.435 kcal/mol

Physical Properties
Molecular Weight: 362.881 g/mol	logS: -2.397	SlogP: 1.1418	Reactive groups: 0

Topological Properties
Globularity: 0.0417893	Sterimol/B1: 3.13019	Sterimol/B2: 3.23788	Sterimol/B3: 4.64785
Sterimol/B4: 6.38487	Sterimol/L: 20.842

Surface and Volume Properties
Accessible surface: 652.056	Positive charged surface: 447.5	Negative charged surface: 204.556	Volume: 354.25
Hydrophobic surface: 575.221	Hydrophilic surface: 76.835

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03791280
PUBCHEM-ZINC06548146