MMsINC Database Search


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MMsINC code: MMs00142837

Type: Neutral
Formula: C₂₀H₂₀BrN₃O

SMILES:

Brc1c(n(nc1C)CC(O)Cn1c2c(c3c1cccc3)cccc2)C

InChI:

InChI=1/C20H20BrN3O/c1-13-20(21)14(2)24(22-13)12-15(25)11-23-18-9-5-3-7-16(18)17-8-4-6-10-19(17)23/h3-10,15,25H,11-12H2,1-2H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8307 kcal/mol

Physical Properties
Molecular Weight: 398.304 g/mol	logS: -5.05449	SlogP: 4.96424	Reactive groups: 0

Topological Properties
Globularity: 0.0921898	Sterimol/B1: 2.72884	Sterimol/B2: 3.98964	Sterimol/B3: 4.9991
Sterimol/B4: 7.88972	Sterimol/L: 15.054

Surface and Volume Properties
Accessible surface: 606.995	Positive charged surface: 308.703	Negative charged surface: 287.37	Volume: 353.5
Hydrophobic surface: 573.31	Hydrophilic surface: 33.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.