MMsINC Database Search


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MMsINC code: MMs02364314

Type: Neutral
Formula: C₂₁H₁₈Cl₂N₂O₂

SMILES:

Clc1ccc(cc1)C(=O)N1CCN(C(=O)c2ccc(Cl)cc2)C(C=C1C)=C

InChI:

InChI=1/C21H18Cl2N2O2/c1-14-13-15(2)25(21(27)17-5-9-19(23)10-6-17)12-11-24(14)20(26)16-3-7-18(22)8-4-16/h3-10,13H,1,11-12H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=192.72 kcal/mol

Physical Properties
Molecular Weight: 401.293 g/mol	logS: -6.01743	SlogP: 5.0091	Reactive groups: 1

Topological Properties
Globularity: 0.10129	Sterimol/B1: 2.37301	Sterimol/B2: 4.90055	Sterimol/B3: 5.44503
Sterimol/B4: 6.04636	Sterimol/L: 16.4377

Surface and Volume Properties
Accessible surface: 610.07	Positive charged surface: 283.428	Negative charged surface: 326.642	Volume: 357.625
Hydrophobic surface: 533.749	Hydrophilic surface: 76.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.