MMsINC Database Search


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MMsINC code: MMs03435006

Type: Neutral
Formula: C₂₂H₁₉BrN₂O

SMILES:

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

InChI:

InChI=1/C22H19BrN2O/c1-3-12-25(13-4-2)22(26)19-15-21(16-8-7-9-17(23)14-16)24-20-11-6-5-10-18(19)20/h3-11,14-15H,1-2,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.118 kcal/mol

Physical Properties
Molecular Weight: 407.311 g/mol	logS: -6.49159	SlogP: 5.4785	Reactive groups: 0

Topological Properties
Globularity: 0.170274	Sterimol/B1: 2.097	Sterimol/B2: 4.51843	Sterimol/B3: 7.17342
Sterimol/B4: 9.71529	Sterimol/L: 14.6944

Surface and Volume Properties
Accessible surface: 633.039	Positive charged surface: 293.994	Negative charged surface: 332.649	Volume: 366.625
Hydrophobic surface: 504.368	Hydrophilic surface: 128.671

Pharmacophoric Properties
Hydrogen bond donors: 0	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.