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MMsINC code: MMs00776815

Type: Neutral
Formula: C₁₉H₂₃BrN₄O₂

SMILES:

Brc1ccc(cc1)C(Nc1cc(N2CCN(CC2)C)ccc1[N+](=O)[O-])C

InChI:

InChI=1/C19H23BrN4O2/c1-14(15-3-5-16(20)6-4-15)21-18-13-17(7-8-19(18)24(25)26)23-11-9-22(2)10-12-23/h3-8,13-14,21H,9-12H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.292 kcal/mol

Physical Properties
Molecular Weight: 419.323 g/mol	logS: -5.13121	SlogP: 4.3777	Reactive groups: 0

Topological Properties
Globularity: 0.056328	Sterimol/B1: 1.969	Sterimol/B2: 4.73784	Sterimol/B3: 5.74633
Sterimol/B4: 6.76199	Sterimol/L: 18.527

Surface and Volume Properties
Accessible surface: 642.821	Positive charged surface: 365.842	Negative charged surface: 276.979	Volume: 360.75
Hydrophobic surface: 535.854	Hydrophilic surface: 106.967

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

MMs00776816
CHEMBRIDGE-ZINC04687385