MMsINC Database Search


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MMsINC code: MMs00658481

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2cc(Cl)c(cc2)C)cc1

InChI:

InChI=1/C18H16BrClN2O2/c1-11-2-7-15(9-16(11)20)22-10-12(8-17(22)23)18(24)21-14-5-3-13(19)4-6-14/h2-7,9,12H,8,10H2,1H3,(H,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6007 kcal/mol

Physical Properties
Molecular Weight: 407.695 g/mol	logS: -5.2498	SlogP: 4.40252	Reactive groups: 0

Topological Properties
Globularity: 0.0761564	Sterimol/B1: 3.57144	Sterimol/B2: 4.02917	Sterimol/B3: 4.769
Sterimol/B4: 6.85691	Sterimol/L: 17.3813

Surface and Volume Properties
Accessible surface: 603.664	Positive charged surface: 275.857	Negative charged surface: 327.807	Volume: 332.625
Hydrophobic surface: 539.49	Hydrophilic surface: 64.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.