MMsINC Database Search


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MMsINC code: MMs00915995

Type: Neutral
Formula: C₂₁H₁₆BrClN₂O

SMILES:

Brc1ccc(cc1)C1Nc2c(cccc2)C(=O)N1c1cc(Cl)c(cc1)C

InChI:

InChI=1/C21H16BrClN2O/c1-13-6-11-16(12-18(13)23)25-20(14-7-9-15(22)10-8-14)24-19-5-3-2-4-17(19)21(25)26/h2-12,20,24H,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.635 kcal/mol

Physical Properties
Molecular Weight: 427.729 g/mol	logS: -6.82796	SlogP: 6.27752	Reactive groups: 0

Topological Properties
Globularity: 0.165275	Sterimol/B1: 3.8138	Sterimol/B2: 4.09687	Sterimol/B3: 4.58601
Sterimol/B4: 8.17464	Sterimol/L: 15.0296

Surface and Volume Properties
Accessible surface: 610.489	Positive charged surface: 265.251	Negative charged surface: 345.238	Volume: 358.625
Hydrophobic surface: 563.859	Hydrophilic surface: 46.63

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

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Ions/Tautomers related molecules: no related molecules available.