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MMsINC code: MMs02202094

Type: Neutral
Formula: C₂₅H₁₈BrNO

SMILES:

Brc1ccc(cc1)\C=C\C=C\c1ccc(cc1)-c1oc(cn1)-c1ccccc1

InChI:

InChI=1/C25H18BrNO/c26-23-16-12-20(13-17-23)7-5-4-6-19-10-14-22(15-11-19)25-27-18-24(28-25)21-8-2-1-3-9-21/h1-18H/b6-4+,7-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.8621 kcal/mol

Physical Properties
Molecular Weight: 428.329 g/mol	logS: -10.3775	SlogP: 7.4977	Reactive groups: 0

Topological Properties
Globularity: 2.20056e-07	Sterimol/B1: 2.16453	Sterimol/B2: 2.16747	Sterimol/B3: 3.09571
Sterimol/B4: 7.06018	Sterimol/L: 24.9262

Surface and Volume Properties
Accessible surface: 708.596	Positive charged surface: 328.622	Negative charged surface: 379.973	Volume: 390.75
Hydrophobic surface: 684.56	Hydrophilic surface: 24.036

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.