MMsINC Database Search


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MMsINC code: MMs02749516

Type: Neutral
Formula: C₁₉H₁₆Cl₂N₂O₂

SMILES:

Clc1cccc(Cl)c1C(C(CC#N)c1cc(OC)c(OC)cc1)C#N

InChI:

InChI=1/C19H16Cl2N2O2/c1-24-17-7-6-12(10-18(17)25-2)13(8-9-22)14(11-23)19-15(20)4-3-5-16(19)21/h3-7,10,13-14H,8H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.59 kcal/mol

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

Topological Properties
Globularity: 0.420534	Sterimol/B1: 4.05566	Sterimol/B2: 4.74041	Sterimol/B3: 6.38522
Sterimol/B4: 6.50413	Sterimol/L: 13.8842

Surface and Volume Properties
Accessible surface: 561.301	Positive charged surface: 332.854	Negative charged surface: 228.447	Volume: 334.5
Hydrophobic surface: 441.419	Hydrophilic surface: 119.882

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.