MMsINC Database Search


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MMsINC code: MMs02719965

Type: Neutral
Formula: C₂₁H₁₉BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC2CC2)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H19BrN2O/c1-12-3-4-14(9-13(12)2)20-11-18(21(25)23-16-6-7-16)17-10-15(22)5-8-19(17)24-20/h3-5,8-11,16H,6-7H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.244 kcal/mol

Physical Properties
Molecular Weight: 395.3 g/mol	logS: -7.10534	SlogP: 5.17334	Reactive groups: 0

Topological Properties
Globularity: 0.0172749	Sterimol/B1: 2.75995	Sterimol/B2: 2.97577	Sterimol/B3: 3.58111
Sterimol/B4: 9.47782	Sterimol/L: 14.8932

Surface and Volume Properties
Accessible surface: 630.332	Positive charged surface: 309.563	Negative charged surface: 310.727	Volume: 349
Hydrophobic surface: 536.603	Hydrophilic surface: 93.729

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.