MMsINC Database Search


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MMsINC code: MMs00867086

Type: Neutral
Formula: C₂₃H₁₉BrN₂O₃

SMILES:

Brc1cc(ccc1OC)C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)CC

InChI:

InChI=1/C23H19BrN2O3/c1-3-14-4-10-21-19(12-14)26-23(29-21)15-5-8-17(9-6-15)25-22(27)16-7-11-20(28-2)18(24)13-16/h4-13H,3H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.247 kcal/mol

Physical Properties
Molecular Weight: 451.32 g/mol	logS: -8.80045	SlogP: 6.08057	Reactive groups: 0

Topological Properties
Globularity: 0.00842045	Sterimol/B1: 2.57952	Sterimol/B2: 3.54778	Sterimol/B3: 4.35463
Sterimol/B4: 5.37002	Sterimol/L: 24.2862

Surface and Volume Properties
Accessible surface: 714.324	Positive charged surface: 397.963	Negative charged surface: 316.361	Volume: 389.25
Hydrophobic surface: 612.642	Hydrophilic surface: 101.682

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

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Ions/Tautomers related molecules: no related molecules available.