MMsINC Database Search


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MMsINC code: MMs01832411

Type: Neutral
Formula: C₂₀H₁₉BrN₄O₂

SMILES:

Brc1cc2c3ncnc(N(Cc4cc(OC)c(OC)cc4)C)c3[nH]c2cc1

InChI:

InChI=1/C20H19BrN4O2/c1-25(10-12-4-7-16(26-2)17(8-12)27-3)20-19-18(22-11-23-20)14-9-13(21)5-6-15(14)24-19/h4-9,11,24H,10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.603 kcal/mol

Physical Properties
Molecular Weight: 427.302 g/mol	logS: -5.59084	SlogP: 4.7936	Reactive groups: 0

Topological Properties
Globularity: 0.120063	Sterimol/B1: 4.29465	Sterimol/B2: 4.61074	Sterimol/B3: 5.20715
Sterimol/B4: 5.66454	Sterimol/L: 19.8024

Surface and Volume Properties
Accessible surface: 652.785	Positive charged surface: 419.885	Negative charged surface: 226.077	Volume: 362.375
Hydrophobic surface: 550.563	Hydrophilic surface: 102.222

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.