MMsINC Database Search


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MMsINC code: MMs02302586

Type: Ionized
Formula: C₁₆H₂₁Cl₃N₃+

SMILES:

Clc1cc2nc(NCCC[NH+](CCCl)CCCl)ccc2cc1

InChI:

InChI=1/C16H20Cl3N3/c17-6-10-22(11-7-18)9-1-8-20-16-5-3-13-2-4-14(19)12-15(13)21-16/h2-5,12H,1,6-11H2,(H,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.9547 kcal/mol

Physical Properties
Molecular Weight: 361.724 g/mol	logS: -4.42126	SlogP: 3.0527	Reactive groups: 1

Topological Properties
Globularity: 0.0509295	Sterimol/B1: 3.24976	Sterimol/B2: 4.02405	Sterimol/B3: 4.46321
Sterimol/B4: 6.22296	Sterimol/L: 18.0091

Surface and Volume Properties
Accessible surface: 644.518	Positive charged surface: 328.457	Negative charged surface: 310.106	Volume: 332.375
Hydrophobic surface: 438.631	Hydrophilic surface: 205.887

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02302584
NCID-ZINC01666366