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MMsINC code: MMs03066902

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1c2[nH]c(-c3cc4OCOc4cc3)c(c2ccc1)CCCCN

InChI:

InChI=1/C19H19BrN2O2/c20-15-6-3-5-14-13(4-1-2-9-21)18(22-19(14)15)12-7-8-16-17(10-12)24-11-23-16/h3,5-8,10,22H,1-2,4,9,11,21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0739 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -5.24538	SlogP: 4.60747	Reactive groups: 0

Topological Properties
Globularity: 0.120466	Sterimol/B1: 2.73167	Sterimol/B2: 4.58191	Sterimol/B3: 5.84999
Sterimol/B4: 8.37435	Sterimol/L: 15.1963

Surface and Volume Properties
Accessible surface: 607.055	Positive charged surface: 362.861	Negative charged surface: 239.346	Volume: 332.375
Hydrophobic surface: 468.69	Hydrophilic surface: 138.365

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03066903
PUBCHEM-ZINC03741411