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MMsINC code: MMs03800723

Type: Ionized
Formula: C₂₁H₂₄ClN₄+

SMILES:

Clc1ccc(cc1)-c1[nH]ncc1CN1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C21H23ClN4/c22-20-8-6-18(7-9-20)21-19(14-23-24-21)16-26-12-10-25(11-13-26)15-17-4-2-1-3-5-17/h1-9,14H,10-13,15-16H2,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4433 kcal/mol

Physical Properties
Molecular Weight: 367.904 g/mol	logS: -4.61208	SlogP: 3.1636	Reactive groups: 0

Topological Properties
Globularity: 0.11136	Sterimol/B1: 3.52799	Sterimol/B2: 5.067	Sterimol/B3: 5.21511
Sterimol/B4: 6.93982	Sterimol/L: 17.1915

Surface and Volume Properties
Accessible surface: 635.634	Positive charged surface: 401.369	Negative charged surface: 234.264	Volume: 368.125
Hydrophobic surface: 552.172	Hydrophilic surface: 83.462

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs03800722
PUBCHEM-ZINC06565715