MMsINC Database Search


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MMsINC code: MMs00651007

Type: Neutral
Formula: C₂₀H₁₇BrN₂O₂

SMILES:

Brc1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)N1CCOCC1

InChI:

InChI=1/C20H17BrN2O2/c21-15-5-3-4-14(12-15)19-13-17(16-6-1-2-7-18(16)22-19)20(24)23-8-10-25-11-9-23/h1-7,12-13H,8-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.111 kcal/mol

Physical Properties
Molecular Weight: 397.272 g/mol	logS: -5.79061	SlogP: 4.1367	Reactive groups: 0

Topological Properties
Globularity: 0.0824699	Sterimol/B1: 3.07376	Sterimol/B2: 3.71682	Sterimol/B3: 3.98786
Sterimol/B4: 10.5362	Sterimol/L: 14.5586

Surface and Volume Properties
Accessible surface: 590.127	Positive charged surface: 315.171	Negative charged surface: 265.959	Volume: 334.875
Hydrophobic surface: 533.862	Hydrophilic surface: 56.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.