MMsINC Database Search


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MMsINC code: MMs00913240

Type: Tautomer
Formula: C₁₈H₂₀BrN₃

SMILES:

Brc1ccc(cc1)CNc1nc2c(n1CCCC)cccc2

InChI:

InChI=1/C18H20BrN3/c1-2-3-12-22-17-7-5-4-6-16(17)21-18(22)20-13-14-8-10-15(19)11-9-14/h4-11H,2-3,12-13H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1765 kcal/mol

Physical Properties
Molecular Weight: 358.283 g/mol	logS: -5.99928	SlogP: 5.7438	Reactive groups: 0

Topological Properties
Globularity: 0.0819067	Sterimol/B1: 2.48896	Sterimol/B2: 2.93739	Sterimol/B3: 4.22811
Sterimol/B4: 10.0979	Sterimol/L: 17.19

Surface and Volume Properties
Accessible surface: 616.643	Positive charged surface: 342.859	Negative charged surface: 273.784	Volume: 323.375
Hydrophobic surface: 553.8	Hydrophilic surface: 62.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs00913239
CHEMDIV-ZINC03643107