MMsINC Database Search


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MMsINC code: MMs00869624

Type: Neutral
Formula: C₂₁H₁₇Br₂ClN₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1cc(Cl)ccc1

InChI:

InChI=1/C21H17Br2ClN2O/c22-13-4-6-20-18(8-13)19-9-14(23)5-7-21(19)26(20)12-17(27)11-25-16-3-1-2-15(24)10-16/h1-10,17,25,27H,11-12H2/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.421 kcal/mol

Physical Properties
Molecular Weight: 508.641 g/mol	logS: -7.7188	SlogP: 6.7123	Reactive groups: 0

Topological Properties
Globularity: 0.062635	Sterimol/B1: 2.70429	Sterimol/B2: 6.02229	Sterimol/B3: 6.30614
Sterimol/B4: 6.6927	Sterimol/L: 17.6752

Surface and Volume Properties
Accessible surface: 685.725	Positive charged surface: 250.288	Negative charged surface: 425.076	Volume: 393.375
Hydrophobic surface: 641.92	Hydrophilic surface: 43.805

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.