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MMsINC code: MMs01726731

Type: Ionized
Formula: C₁₉H₂₉ClN₅O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCCN2N=C(N(CC)C2=O)CC)ccc1

InChI:

InChI=1/C19H28ClN5O/c1-3-18-21-25(19(26)24(18)4-2)10-6-9-22-11-13-23(14-12-22)17-8-5-7-16(20)15-17/h5,7-8,15H,3-4,6,9-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9762 kcal/mol

Physical Properties
Molecular Weight: 378.928 g/mol	logS: -3.35168	SlogP: 1.916	Reactive groups: 0

Topological Properties
Globularity: 0.0501901	Sterimol/B1: 2.36582	Sterimol/B2: 3.75542	Sterimol/B3: 4.24995
Sterimol/B4: 7.64159	Sterimol/L: 20.1925

Surface and Volume Properties
Accessible surface: 692.991	Positive charged surface: 480.354	Negative charged surface: 212.638	Volume: 377.875
Hydrophobic surface: 564.788	Hydrophilic surface: 128.203

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

MMs01726730
FDA-ZINC03830815