MMsINC Database Search


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MMsINC code: MMs00729797

Type: Neutral
Formula: C₂₀H₁₇BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC2CC2)-c2ccc(cc2)C)cc1

InChI:

InChI=1/C20H17BrN2O/c1-12-2-4-13(5-3-12)19-11-17(20(24)22-15-7-8-15)16-10-14(21)6-9-18(16)23-19/h2-6,9-11,15H,7-8H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2917 kcal/mol

Physical Properties
Molecular Weight: 381.273 g/mol	logS: -6.63142	SlogP: 4.86492	Reactive groups: 0

Topological Properties
Globularity: 0.0178837	Sterimol/B1: 2.68035	Sterimol/B2: 3.04459	Sterimol/B3: 4.53359
Sterimol/B4: 8.74256	Sterimol/L: 15.1115

Surface and Volume Properties
Accessible surface: 621.224	Positive charged surface: 296.954	Negative charged surface: 313.649	Volume: 334
Hydrophobic surface: 524.585	Hydrophilic surface: 96.639

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.