MMsINC Database Search


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MMsINC code: MMs00782079

Type: Ionized
Formula: C₁₃H₁₈Cl₂N₃O+

SMILES:

Clc1cc(NC(=O)N2CC[NH+](CC2)CC)ccc1Cl

InChI:

InChI=1/C13H17Cl2N3O/c1-2-17-5-7-18(8-6-17)13(19)16-10-3-4-11(14)12(15)9-10/h3-4,9H,2,5-8H2,1H3,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.504 kcal/mol

Physical Properties
Molecular Weight: 303.213 g/mol	logS: -3.14033	SlogP: 1.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0609959	Sterimol/B1: 2.67395	Sterimol/B2: 3.01615	Sterimol/B3: 4.2722
Sterimol/B4: 5.40869	Sterimol/L: 17.1655

Surface and Volume Properties
Accessible surface: 538.153	Positive charged surface: 323.508	Negative charged surface: 214.645	Volume: 278.5
Hydrophobic surface: 451.219	Hydrophilic surface: 86.934

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

search links for this molecule:

Parent related molecule:

MMs00782078
CHEMBRIDGE-ZINC04741250