MMsINC Database Search


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MMsINC code: MMs00210699

Type: Ionized
Formula: C₁₇H₁₈Cl₂N₃O₃+

SMILES:

Clc1cc(NC(=O)C[NH+]2CCN(CC2)C(=O)c2occc2)cc(Cl)c1

InChI:

InChI=1/C17H17Cl2N3O3/c18-12-8-13(19)10-14(9-12)20-16(23)11-21-3-5-22(6-4-21)17(24)15-2-1-7-25-15/h1-2,7-10H,3-6,11H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0574 kcal/mol

Physical Properties
Molecular Weight: 383.255 g/mol	logS: -4.66394	SlogP: 1.5658	Reactive groups: 0

Topological Properties
Globularity: 0.0560164	Sterimol/B1: 2.9709	Sterimol/B2: 3.32675	Sterimol/B3: 5.2171
Sterimol/B4: 6.82038	Sterimol/L: 18.9264

Surface and Volume Properties
Accessible surface: 629.505	Positive charged surface: 326.569	Negative charged surface: 302.937	Volume: 337.125
Hydrophobic surface: 529.382	Hydrophilic surface: 100.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs00210698
ASINEX-ZINC00893712