MMsINC Database Search


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MMsINC code: MMs03435147

Type: Neutral
Formula: C₁₉H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCC=C

InChI:

InChI=1/C19H15BrN2O/c1-2-11-21-19(23)16-12-18(13-7-9-14(20)10-8-13)22-17-6-4-3-5-15(16)17/h2-10,12H,1,11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3201 kcal/mol

Physical Properties
Molecular Weight: 367.246 g/mol	logS: -6.10135	SlogP: 4.5801	Reactive groups: 0

Topological Properties
Globularity: 0.0139024	Sterimol/B1: 2.31692	Sterimol/B2: 3.17869	Sterimol/B3: 4.09274
Sterimol/B4: 10.0356	Sterimol/L: 14.852

Surface and Volume Properties
Accessible surface: 590.073	Positive charged surface: 268.003	Negative charged surface: 312.039	Volume: 318.125
Hydrophobic surface: 475.873	Hydrophilic surface: 114.2

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.