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MMsINC code: MMs02067433

Type: Ionized
Formula: C₂₂H₂₃ClN₅O+

SMILES:

Clc1ccc(cc1)C(=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)17-3-2-4-19(15-17)24-22(29)16-5-7-18(23)8-6-16/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)=124.918 kcal/mol

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

Topological Properties
Globularity: 0.0234233	Sterimol/B1: 2.49778	Sterimol/B2: 3.69276	Sterimol/B3: 4.41829
Sterimol/B4: 8.31397	Sterimol/L: 21.8683

Surface and Volume Properties
Accessible surface: 704.866	Positive charged surface: 435.227	Negative charged surface: 264.93	Volume: 394.5
Hydrophobic surface: 564.928	Hydrophilic surface: 139.938

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

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Parent related molecule:

MMs02067432
IFLAB-ZINC04939855