MMsINC Database Search


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MMsINC code: MMs02452982

Type: Neutral
Formula: C₁₉H₁₇BrN₂O₂

SMILES:

BrC1(C#N)C(C(OC)C(NC1=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H17BrN2O2/c1-24-17-15(13-8-4-2-5-9-13)19(20,12-21)18(23)22-16(17)14-10-6-3-7-11-14/h2-11,15-17H,1H3,(H,22,23)/t15-,16+,17+,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.043 kcal/mol

Physical Properties
Molecular Weight: 385.261 g/mol	logS: -4.99732	SlogP: 3.82898	Reactive groups: 0

Topological Properties
Globularity: 0.182008	Sterimol/B1: 2.27339	Sterimol/B2: 4.02189	Sterimol/B3: 4.91429
Sterimol/B4: 7.11808	Sterimol/L: 14.247

Surface and Volume Properties
Accessible surface: 535.43	Positive charged surface: 275.089	Negative charged surface: 260.341	Volume: 322.125
Hydrophobic surface: 374.651	Hydrophilic surface: 160.779

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.