MMsINC Database Search


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MMsINC code: MMs02411606

Type: Ionized
Formula: C₁₆H₂₇Cl₃N₂+2

SMILES:

ClC(Cl)(Cl)C([NH2+]CC[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/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.226 kcal/mol

Physical Properties
Molecular Weight: 353.765 g/mol	logS: -4.25789	SlogP: 4.0532	Reactive groups: 0

Topological Properties
Globularity: 0.15628	Sterimol/B1: 4.24217	Sterimol/B2: 4.40254	Sterimol/B3: 4.49921
Sterimol/B4: 6.85093	Sterimol/L: 14.2468

Surface and Volume Properties
Accessible surface: 587.957	Positive charged surface: 322.629	Negative charged surface: 265.328	Volume: 349.375
Hydrophobic surface: 359.15	Hydrophilic surface: 228.807

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 2
Chiral centers: 1

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:

MMs02411605
NCID-ZINC04878384