MMsINC Database Search


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MMsINC code: MMs02411605

Type: Neutral
Formula: C₁₆H₂₆Cl₃N₂+

SMILES:

ClC(Cl)(Cl)C(NCC[N+](CC)(CC)CC)c1ccccc1

InChI:

InChI=1/C16H26Cl3N2/c1-4-21(5-2,6-3)13-12-20-15(16(17,18)19)14-10-8-7-9-11-14/h7-11,15,20H,4-6,12-13H2,1-3H3/q+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.139 kcal/mol

Physical Properties
Molecular Weight: 352.757 g/mol	logS: -4.28228	SlogP: 5.0794	Reactive groups: 0

Topological Properties
Globularity: 0.129543	Sterimol/B1: 3.80717	Sterimol/B2: 3.95398	Sterimol/B3: 4.61691
Sterimol/B4: 7.0114	Sterimol/L: 13.8054

Surface and Volume Properties
Accessible surface: 567.881	Positive charged surface: 297.895	Negative charged surface: 269.986	Volume: 332.625
Hydrophobic surface: 336.71	Hydrophilic surface: 231.171

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02411606
NCID-ZINC04878384