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MMsINC code: MMs03317564

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₃O+

SMILES:

Clc1cc(Cl)ccc1C(=O)Cn1c2c([n+]3CCCNc13)cccc2

InChI:

InChI=1/C18H15Cl2N3O/c19-12-6-7-13(14(20)10-12)17(24)11-23-16-5-2-1-4-15(16)22-9-3-8-21-18(22)23/h1-2,4-7,10H,3,8-9,11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.203 kcal/mol

Physical Properties
Molecular Weight: 361.252 g/mol	logS: -5.88485	SlogP: 4.4669	Reactive groups: 0

Topological Properties
Globularity: 0.0894555	Sterimol/B1: 2.53589	Sterimol/B2: 3.51552	Sterimol/B3: 5.0489
Sterimol/B4: 9.22864	Sterimol/L: 15.8215

Surface and Volume Properties
Accessible surface: 575.656	Positive charged surface: 307.434	Negative charged surface: 268.222	Volume: 321.125
Hydrophobic surface: 520.272	Hydrophilic surface: 55.384

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.