MMsINC Database Search


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MMsINC code: MMs00887803

Type: Neutral
Formula: C₁₉H₁₄Cl₂N₂O₂

SMILES:

Clc1ccc(OCc2ccc(cc2)C(=O)Nc2ncc(Cl)cc2)cc1

InChI:

InChI=1/C19H14Cl2N2O2/c20-15-5-8-17(9-6-15)25-12-13-1-3-14(4-2-13)19(24)23-18-10-7-16(21)11-22-18/h1-11H,12H2,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.4575 kcal/mol

Physical Properties
Molecular Weight: 373.239 g/mol	logS: -5.69485	SlogP: 5.4861	Reactive groups: 0

Topological Properties
Globularity: 0.0343406	Sterimol/B1: 2.5186	Sterimol/B2: 2.90888	Sterimol/B3: 4.18708
Sterimol/B4: 5.49207	Sterimol/L: 22.7266

Surface and Volume Properties
Accessible surface: 625.113	Positive charged surface: 287.126	Negative charged surface: 337.987	Volume: 330.875
Hydrophobic surface: 566.003	Hydrophilic surface: 59.11

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.