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MMsINC code: MMs02067431

Type: Ionized
Formula: C₂₂H₂₃ClN₅O+

SMILES:

Clc1ccccc1C(=O)Nc1cc(ccc1)-c1nnc(N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C22H22ClN5O/c1-27-11-13-28(14-12-27)21-10-9-20(25-26-21)16-5-4-6-17(15-16)24-22(29)18-7-2-3-8-19(18)23/h2-10,15H,11-14H2,1H3,(H,24,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.817 kcal/mol

Physical Properties
Molecular Weight: 408.913 g/mol	logS: -5.48003	SlogP: 2.384	Reactive groups: 0

Topological Properties
Globularity: 0.0373965	Sterimol/B1: 2.48655	Sterimol/B2: 2.72676	Sterimol/B3: 5.99703
Sterimol/B4: 8.27084	Sterimol/L: 20.7787

Surface and Volume Properties
Accessible surface: 708.384	Positive charged surface: 437.502	Negative charged surface: 265.872	Volume: 392.625
Hydrophobic surface: 573.548	Hydrophilic surface: 134.836

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02067430
IFLAB-ZINC04939853