MMsINC Database Search


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MMsINC code: MMs00697895

Type: Neutral
Formula: C₂₁H₁₇Br₂ClN₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CNc1ccc(Cl)cc1

InChI:

InChI=1/C21H17Br2ClN2O/c22-13-1-7-20-18(9-13)19-10-14(23)2-8-21(19)26(20)12-17(27)11-25-16-5-3-15(24)4-6-16/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)=79.2382 kcal/mol

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

Topological Properties
Globularity: 0.0582497	Sterimol/B1: 2.49197	Sterimol/B2: 5.07606	Sterimol/B3: 6.26085
Sterimol/B4: 6.73786	Sterimol/L: 18.8769

Surface and Volume Properties
Accessible surface: 689.02	Positive charged surface: 251.077	Negative charged surface: 426.461	Volume: 393.375
Hydrophobic surface: 644.614	Hydrophilic surface: 44.406

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.