MMsINC Database Search


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MMsINC code: MMs02612498

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)CNC(=O)c1ccc(OCc2cc(Cl)ncc2)cc1

InChI:

InChI=1/C20H16Cl2N2O2/c21-17-5-1-14(2-6-17)12-24-20(25)16-3-7-18(8-4-16)26-13-15-9-10-23-19(22)11-15/h1-11H,12-13H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3793 kcal/mol

Physical Properties
Molecular Weight: 387.266 g/mol	logS: -5.63889	SlogP: 5.4302	Reactive groups: 0

Topological Properties
Globularity: 0.0514574	Sterimol/B1: 2.48872	Sterimol/B2: 5.26753	Sterimol/B3: 5.69102
Sterimol/B4: 5.79417	Sterimol/L: 19.9661

Surface and Volume Properties
Accessible surface: 663.317	Positive charged surface: 316.98	Negative charged surface: 346.337	Volume: 347.875
Hydrophobic surface: 583.779	Hydrophilic surface: 79.538

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.