MMsINC Database Search


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MMsINC code: MMs01617232

Type: Neutral
Formula: C₂₀H₂₁BrN₂O

SMILES:

Brc1ccc(cc1)C1Oc2c(C3N1N=C(C3)CC(C)C)cccc2

InChI:

InChI=1/C20H21BrN2O/c1-13(2)11-16-12-18-17-5-3-4-6-19(17)24-20(23(18)22-16)14-7-9-15(21)10-8-14/h3-10,13,18,20H,11-12H2,1-2H3/t18-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8769 kcal/mol

Physical Properties
Molecular Weight: 385.305 g/mol	logS: -5.766	SlogP: 5.8802	Reactive groups: 0

Topological Properties
Globularity: 0.129933	Sterimol/B1: 3.49737	Sterimol/B2: 3.74772	Sterimol/B3: 4.15155
Sterimol/B4: 10.5016	Sterimol/L: 14.4618

Surface and Volume Properties
Accessible surface: 608.716	Positive charged surface: 340.29	Negative charged surface: 268.427	Volume: 344.375
Hydrophobic surface: 559.708	Hydrophilic surface: 49.008

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.