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MMsINC code: MMs01839665

Type: Ionized
Formula: C₂₀H₂₅ClN₅O+

SMILES:

Clc1ccc(cc1)-c1c2n(nc1)C(NCCC[NH+]1CCOCC1)=CC(=N2)C

InChI:

InChI=1/C20H24ClN5O/c1-15-13-19(22-7-2-8-25-9-11-27-12-10-25)26-20(24-15)18(14-23-26)16-3-5-17(21)6-4-16/h3-6,13-14,22H,2,7-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.766 kcal/mol

Physical Properties
Molecular Weight: 386.907 g/mol	logS: -4.55972	SlogP: 2.0027	Reactive groups: 0

Topological Properties
Globularity: 0.0224377	Sterimol/B1: 2.13402	Sterimol/B2: 2.75559	Sterimol/B3: 3.78998
Sterimol/B4: 8.45348	Sterimol/L: 22.0923

Surface and Volume Properties
Accessible surface: 684.797	Positive charged surface: 469.106	Negative charged surface: 215.692	Volume: 376.375
Hydrophobic surface: 608.614	Hydrophilic surface: 76.183

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:

MMs01839664
IBS-ZINC02348712