MMsINC Database Search


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MMsINC code: MMs01638847

Type: Neutral
Formula: C₂₀H₁₆Cl₂N₂

SMILES:

Clc1cc(-n2ncc3c2/C(/CC3)=C/c2ccc(Cl)cc2)ccc1C

InChI:

InChI=1/C20H16Cl2N2/c1-13-2-9-18(11-19(13)22)24-20-15(5-6-16(20)12-23-24)10-14-3-7-17(21)8-4-14/h2-4,7-12H,5-6H2,1H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.234 kcal/mol

Physical Properties
Molecular Weight: 355.268 g/mol	logS: -5.64342	SlogP: 5.97429	Reactive groups: 0

Topological Properties
Globularity: 0.0534406	Sterimol/B1: 3.04316	Sterimol/B2: 3.14431	Sterimol/B3: 3.59457
Sterimol/B4: 9.13262	Sterimol/L: 15.7771

Surface and Volume Properties
Accessible surface: 584.202	Positive charged surface: 286.918	Negative charged surface: 297.284	Volume: 326.75
Hydrophobic surface: 568.886	Hydrophilic surface: 15.316

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.