MMsINC Database Search


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MMsINC code: MMs02150728

Type: Neutral
Formula: C₂₀H₁₄Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1Oc1ncc(NC(=O)c2cc3CCOc3cc2)cc1

InChI:

InChI=1/C20H14Cl2N2O3/c21-15-2-1-3-16(22)19(15)27-18-7-5-14(11-23-18)24-20(25)13-4-6-17-12(10-13)8-9-26-17/h1-7,10-11H,8-9H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.415 kcal/mol

Physical Properties
Molecular Weight: 401.249 g/mol	logS: -5.89353	SlogP: 5.36787	Reactive groups: 0

Topological Properties
Globularity: 0.035231	Sterimol/B1: 3.50043	Sterimol/B2: 3.5009	Sterimol/B3: 5.24148
Sterimol/B4: 5.47303	Sterimol/L: 19.9151

Surface and Volume Properties
Accessible surface: 636.367	Positive charged surface: 333.64	Negative charged surface: 302.727	Volume: 344.5
Hydrophobic surface: 582.827	Hydrophilic surface: 53.54

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.