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MMsINC code: MMs02942871

Type: Neutral
Formula: C₁₈H₂₁BrN₂O₃

SMILES:

Brc1cc(CN(CC)CC)c(OCc2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C18H21BrN2O3/c1-3-20(4-2)12-15-11-16(19)7-10-18(15)24-13-14-5-8-17(9-6-14)21(22)23/h5-11H,3-4,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1759 kcal/mol

Physical Properties
Molecular Weight: 393.281 g/mol	logS: -5.60965	SlogP: 5.3109	Reactive groups: 0

Topological Properties
Globularity: 0.0947307	Sterimol/B1: 3.29154	Sterimol/B2: 3.59306	Sterimol/B3: 3.81779
Sterimol/B4: 8.31521	Sterimol/L: 15.9969

Surface and Volume Properties
Accessible surface: 608.757	Positive charged surface: 305.69	Negative charged surface: 303.067	Volume: 339.75
Hydrophobic surface: 474.515	Hydrophilic surface: 134.242

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs02942872
PUBCHEM-ZINC02858785