MMsINC Database Search


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MMsINC code: MMs00802822

Type: Neutral
Formula: C₁₉H₁₇BrN₂O

SMILES:

BrC(Cn1c2c(nc1\C=C\c1ccc(OC)cc1)cccc2)=C

InChI:

InChI=1/C19H17BrN2O/c1-14(20)13-22-18-6-4-3-5-17(18)21-19(22)12-9-15-7-10-16(23-2)11-8-15/h3-12H,1,13H2,2H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.7524 kcal/mol

Physical Properties
Molecular Weight: 369.262 g/mol	logS: -5.48338	SlogP: 5.4992	Reactive groups: 0

Topological Properties
Globularity: 0.0221714	Sterimol/B1: 2.63638	Sterimol/B2: 3.91939	Sterimol/B3: 4.42796
Sterimol/B4: 5.85656	Sterimol/L: 17.8794

Surface and Volume Properties
Accessible surface: 585.488	Positive charged surface: 315.836	Negative charged surface: 269.651	Volume: 328.125
Hydrophobic surface: 514.113	Hydrophilic surface: 71.375

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.