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MMsINC code: MMs01757550

Type: Neutral
Formula: C₂₃H₁₉BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc2CCCN(c2cc1)C(=O)c1ccccc1

InChI:

InChI=1/C23H19BrN2O2/c24-19-10-8-16(9-11-19)22(27)25-20-12-13-21-18(15-20)7-4-14-26(21)23(28)17-5-2-1-3-6-17/h1-3,5-6,8-13,15H,4,7,14H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.405 kcal/mol

Physical Properties
Molecular Weight: 435.321 g/mol	logS: -6.6949	SlogP: 5.29437	Reactive groups: 0

Topological Properties
Globularity: 0.017563	Sterimol/B1: 2.64425	Sterimol/B2: 3.68525	Sterimol/B3: 3.72676
Sterimol/B4: 5.1848	Sterimol/L: 22.158

Surface and Volume Properties
Accessible surface: 654.178	Positive charged surface: 326.676	Negative charged surface: 327.502	Volume: 373.5
Hydrophobic surface: 592.55	Hydrophilic surface: 61.628

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.