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MMsINC code: MMs03255607

Type: Ionized
Formula: C₂₀H₂₄ClN₄O₂+

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(NN3CC[NH+](CC3)CCO)c2cc1

InChI:

InChI=1/C20H23ClN4O2/c1-27-15-3-5-18-17(13-15)20(16-4-2-14(21)12-19(16)22-18)23-25-8-6-24(7-9-25)10-11-26/h2-5,12-13,26H,6-11H2,1H3,(H,22,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.524 kcal/mol

Physical Properties
Molecular Weight: 387.891 g/mol	logS: -3.81233	SlogP: 1.5697	Reactive groups: 0

Topological Properties
Globularity: 0.0716765	Sterimol/B1: 2.54265	Sterimol/B2: 3.67945	Sterimol/B3: 4.00769
Sterimol/B4: 12.3995	Sterimol/L: 16.0732

Surface and Volume Properties
Accessible surface: 650.737	Positive charged surface: 456.637	Negative charged surface: 186.184	Volume: 365.875
Hydrophobic surface: 545.772	Hydrophilic surface: 104.965

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs03255606
PUBCHEM-ZINC05389871