MMsINC Database Search


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MMsINC code: MMs00639313

Type: Neutral
Formula: C₁₉H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)NC(C)C

InChI:

InChI=1/C19H17BrN2O/c1-12(2)21-19(23)16-11-18(13-6-5-7-14(20)10-13)22-17-9-4-3-8-15(16)17/h3-12H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7509 kcal/mol

Physical Properties
Molecular Weight: 369.262 g/mol	logS: -6.25954	SlogP: 4.8025	Reactive groups: 0

Topological Properties
Globularity: 0.0372998	Sterimol/B1: 2.50546	Sterimol/B2: 4.16918	Sterimol/B3: 4.82577
Sterimol/B4: 9.70944	Sterimol/L: 14.5208

Surface and Volume Properties
Accessible surface: 599.275	Positive charged surface: 289.014	Negative charged surface: 298.399	Volume: 322.75
Hydrophobic surface: 511.275	Hydrophilic surface: 88

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.