MMsINC Database Search


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MMsINC code: MMs00685263

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2cc(Cl)c(cc2)C)cc1

InChI:

InChI=1/C18H16BrClN2O2/c1-11-2-5-14(9-16(11)20)21-18(24)12-8-17(23)22(10-12)15-6-3-13(19)4-7-15/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)=74.3625 kcal/mol

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

Topological Properties
Globularity: 0.0699346	Sterimol/B1: 3.583	Sterimol/B2: 3.70556	Sterimol/B3: 3.77108
Sterimol/B4: 6.95323	Sterimol/L: 17.5997

Surface and Volume Properties
Accessible surface: 613.981	Positive charged surface: 282.4	Negative charged surface: 331.581	Volume: 332.5
Hydrophobic surface: 549.451	Hydrophilic surface: 64.53

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.