MMsINC Database Search


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MMsINC code: MMs01806605

Type: Ionized
Formula: C₁₆H₂₀ClN₂O₂+

SMILES:

Clc1cc2c(OC(=O)C=C2CN2CC[NH+](CC2)CC)cc1

InChI:

InChI=1/C16H19ClN2O2/c1-2-18-5-7-19(8-6-18)11-12-9-16(20)21-15-4-3-13(17)10-14(12)15/h3-4,9-10H,2,5-8,11H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4472 kcal/mol

Physical Properties
Molecular Weight: 307.801 g/mol	logS: -3.76232	SlogP: 0.8628	Reactive groups: 0

Topological Properties
Globularity: 0.154013	Sterimol/B1: 2.3943	Sterimol/B2: 5.31795	Sterimol/B3: 5.63178
Sterimol/B4: 6.09243	Sterimol/L: 14.3768

Surface and Volume Properties
Accessible surface: 536.076	Positive charged surface: 343.178	Negative charged surface: 192.898	Volume: 295
Hydrophobic surface: 416.14	Hydrophilic surface: 119.936

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs01806604
IBS-ZINC02219149