MMsINC Database Search


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MMsINC code: MMs02008591

Type: Neutral
Formula: C₁₉H₁₈BrN₃O

SMILES:

Brc1ccccc1N1CC(CC1=O)c1nc2c(n1CC)cccc2

InChI:

InChI=1/C19H18BrN3O/c1-2-22-17-10-6-4-8-15(17)21-19(22)13-11-18(24)23(12-13)16-9-5-3-7-14(16)20/h3-10,13H,2,11-12H2,1H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7512 kcal/mol

Physical Properties
Molecular Weight: 384.277 g/mol	logS: -4.7788	SlogP: 4.6056	Reactive groups: 0

Topological Properties
Globularity: 0.0855243	Sterimol/B1: 2.20252	Sterimol/B2: 2.57195	Sterimol/B3: 5.56658
Sterimol/B4: 7.96859	Sterimol/L: 16.7483

Surface and Volume Properties
Accessible surface: 587.126	Positive charged surface: 313.082	Negative charged surface: 274.044	Volume: 332
Hydrophobic surface: 515.583	Hydrophilic surface: 71.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.