MMsINC Database Search


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MMsINC code: MMs03058341

Type: Ionized
Formula: C₁₇H₁₉Cl₂FN₂+2

SMILES:

Clc1c(cccc1Cl)C([NH+]1CC[NH2+]CC1)c1ccccc1F

InChI:

InChI=1/C17H17Cl2FN2/c18-14-6-3-5-13(16(14)19)17(22-10-8-21-9-11-22)12-4-1-2-7-15(12)20/h1-7,17,21H,8-11H2/p+2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.463 kcal/mol

Physical Properties
Molecular Weight: 341.257 g/mol	logS: -4.65479	SlogP: 1.7793	Reactive groups: 0

Topological Properties
Globularity: 0.246919	Sterimol/B1: 3.12246	Sterimol/B2: 3.26638	Sterimol/B3: 5.37591
Sterimol/B4: 8.92264	Sterimol/L: 11.3842

Surface and Volume Properties
Accessible surface: 537.148	Positive charged surface: 313.439	Negative charged surface: 223.71	Volume: 309.75
Hydrophobic surface: 471.441	Hydrophilic surface: 65.707

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:

MMs03058340
PUBCHEM-ZINC03726208