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MMsINC code: MMs03126241

Type: Neutral
Formula: C₁₈H₁₈ClN₃O

SMILES:

Clc1ccccc1C(=O)NCCNCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H18ClN3O/c19-16-7-3-1-6-15(16)18(23)21-10-9-20-11-13-12-22-17-8-4-2-5-14(13)17/h1-8,12,20,22H,9-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2826 kcal/mol

Physical Properties
Molecular Weight: 327.815 g/mol	logS: -4.09004	SlogP: 3.6073	Reactive groups: 0

Topological Properties
Globularity: 0.0451128	Sterimol/B1: 2.40707	Sterimol/B2: 2.57079	Sterimol/B3: 5.43552
Sterimol/B4: 6.54764	Sterimol/L: 19.0528

Surface and Volume Properties
Accessible surface: 600.049	Positive charged surface: 336.873	Negative charged surface: 258.181	Volume: 312.375
Hydrophobic surface: 497.699	Hydrophilic surface: 102.35

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs03126242
PUBCHEM-ZINC04498152