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MMsINC code: MMs02716743

Type: Ionized
Formula: C₁₈H₂₄ClN₄O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCN2C(=O)C3N(CCC3)C2=O)ccc1

InChI:

InChI=1/C18H23ClN4O2/c19-14-3-1-4-15(13-14)21-10-7-20(8-11-21)9-12-23-17(24)16-5-2-6-22(16)18(23)25/h1,3-4,13,16H,2,5-12H2/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9191 kcal/mol

Physical Properties
Molecular Weight: 363.869 g/mol	logS: -2.95926	SlogP: 0.4715	Reactive groups: 0

Topological Properties
Globularity: 0.0304386	Sterimol/B1: 2.50744	Sterimol/B2: 2.7312	Sterimol/B3: 4.08105
Sterimol/B4: 5.6914	Sterimol/L: 20.0038

Surface and Volume Properties
Accessible surface: 632.128	Positive charged surface: 425.303	Negative charged surface: 206.825	Volume: 344.25
Hydrophobic surface: 521.755	Hydrophilic surface: 110.373

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02716742
PUBCHEM-ZINC00633331