MMsINC Database Search


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MMsINC code: MMs02008502

Type: Neutral
Formula: C₁₉H₁₈BrN₃O

SMILES:

Brc1ccc(N2CC(CC2=O)c2nc3c(n2CC)cccc3)cc1

InChI:

InChI=1/C19H18BrN3O/c1-2-22-17-6-4-3-5-16(17)21-19(22)13-11-18(24)23(12-13)15-9-7-14(20)8-10-15/h3-10,13H,2,11-12H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.924 kcal/mol

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

Topological Properties
Globularity: 0.0917262	Sterimol/B1: 2.40683	Sterimol/B2: 3.50479	Sterimol/B3: 4.45223
Sterimol/B4: 7.82258	Sterimol/L: 18.1776

Surface and Volume Properties
Accessible surface: 592.625	Positive charged surface: 306.314	Negative charged surface: 286.311	Volume: 333.875
Hydrophobic surface: 517.769	Hydrophilic surface: 74.856

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.