MMsINC Database Search


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MMsINC code: MMs01675833

Type: Neutral
Formula: C₁₉H₁₈BrN₃O

SMILES:

Brc1cc(ccc1)\C=C(\C(=O)NCCC)/c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C19H18BrN3O/c1-2-10-21-19(24)15(12-13-6-5-7-14(20)11-13)18-22-16-8-3-4-9-17(16)23-18/h3-9,11-12H,2,10H2,1H3,(H,21,24)(H,22,23)/b15-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.9847 kcal/mol

Physical Properties
Molecular Weight: 384.277 g/mol	logS: -5.68521	SlogP: 4.3922	Reactive groups: 0

Topological Properties
Globularity: 0.0636555	Sterimol/B1: 2.31267	Sterimol/B2: 2.73043	Sterimol/B3: 5.40857
Sterimol/B4: 8.90789	Sterimol/L: 15.5542

Surface and Volume Properties
Accessible surface: 600.436	Positive charged surface: 317.614	Negative charged surface: 282.822	Volume: 336.625
Hydrophobic surface: 513.805	Hydrophilic surface: 86.631

Pharmacophoric Properties
Hydrogen bond donors: 3	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.