MMsINC Database Search


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MMsINC code: MMs00865795

Type: Neutral
Formula: C₂₂H₂₀BrClN₂O₂

SMILES:

Brc1cc(Cl)c(N2C3=C(C(CC2=O)c2cccnc2)C(=O)CC(C3)(C)C)cc1

InChI:

InChI=1/C22H20BrClN2O2/c1-22(2)10-18-21(19(27)11-22)15(13-4-3-7-25-12-13)9-20(28)26(18)17-6-5-14(23)8-16(17)24/h3-8,12,15H,9-11H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.448 kcal/mol

Physical Properties
Molecular Weight: 459.771 g/mol	logS: -5.83941	SlogP: 5.6612	Reactive groups: 1

Topological Properties
Globularity: 0.322037	Sterimol/B1: 2.90572	Sterimol/B2: 3.86028	Sterimol/B3: 6.48541
Sterimol/B4: 7.04166	Sterimol/L: 15.1257

Surface and Volume Properties
Accessible surface: 608.293	Positive charged surface: 289.065	Negative charged surface: 319.228	Volume: 378.875
Hydrophobic surface: 505.73	Hydrophilic surface: 102.563

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.