MMsINC Database Search


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MMsINC code: MMs03837024

Type: Neutral
Formula: C₁₇H₁₈Cl₂N₂O₂

SMILES:

Clc1c(NC(=O)NCCc2ccccc2OCC)cccc1Cl

InChI:

InChI=1/C17H18Cl2N2O2/c1-2-23-15-9-4-3-6-12(15)10-11-20-17(22)21-14-8-5-7-13(18)16(14)19/h3-9H,2,10-11H2,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.3704 kcal/mol

Physical Properties
Molecular Weight: 353.249 g/mol	logS: -5.10373	SlogP: 4.75627	Reactive groups: 0

Topological Properties
Globularity: 0.0711153	Sterimol/B1: 2.29841	Sterimol/B2: 3.85201	Sterimol/B3: 4.47381
Sterimol/B4: 8.69681	Sterimol/L: 17.4404

Surface and Volume Properties
Accessible surface: 619.422	Positive charged surface: 333.394	Negative charged surface: 286.028	Volume: 320.625
Hydrophobic surface: 535.267	Hydrophilic surface: 84.155

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

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Ions/Tautomers related molecules: no related molecules available.