MMsINC Database Search


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MMsINC code: MMs02766486

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1C(C(CC#N)c1cc(OC)c(OC)cc1)C#N

InChI:

InChI=1/C19H16Cl2N2O2/c1-24-18-6-3-12(9-19(18)25-2)14(7-8-22)16(11-23)15-5-4-13(20)10-17(15)21/h3-6,9-10,14,16H,7H2,1-2H3/t14-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7145 kcal/mol

Physical Properties
Molecular Weight: 375.255 g/mol	logS: -5.2044	SlogP: 5.31527	Reactive groups: 0

Topological Properties
Globularity: 0.469084	Sterimol/B1: 3.73695	Sterimol/B2: 6.41663	Sterimol/B3: 6.45682
Sterimol/B4: 6.90946	Sterimol/L: 13.4645

Surface and Volume Properties
Accessible surface: 583.832	Positive charged surface: 320.617	Negative charged surface: 263.215	Volume: 341.5
Hydrophobic surface: 438.43	Hydrophilic surface: 145.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.