MMsINC Database Search


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MMsINC code: MMs01051298

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C(N2Cc3c(cccc3)C2=O)C)cc1C

InChI:

InChI=1/C18H17BrN2O2/c1-11-9-14(7-8-16(11)19)20-17(22)12(2)21-10-13-5-3-4-6-15(13)18(21)23/h3-9,12H,10H2,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7121 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.12192	SlogP: 4.00692	Reactive groups: 0

Topological Properties
Globularity: 0.068138	Sterimol/B1: 3.16331	Sterimol/B2: 4.32314	Sterimol/B3: 4.75759
Sterimol/B4: 5.10713	Sterimol/L: 17.1395

Surface and Volume Properties
Accessible surface: 581.863	Positive charged surface: 306.989	Negative charged surface: 274.875	Volume: 318.375
Hydrophobic surface: 504.625	Hydrophilic surface: 77.238

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.