MMsINC Database Search


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MMsINC code: MMs02955453

Type: Neutral
Formula: C₂₃H₁₇BrN₂O

SMILES:

Brc1cc(ccc1)\C=C\C=N\c1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C23H17BrN2O/c1-16-7-12-22-21(14-16)26-23(27-22)18-8-10-20(11-9-18)25-13-3-5-17-4-2-6-19(24)15-17/h2-15H,1H3/b5-3+,25-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0827 kcal/mol

Physical Properties
Molecular Weight: 417.306 g/mol	logS: -8.69542	SlogP: 6.98142	Reactive groups: 0

Topological Properties
Globularity: 0.00872201	Sterimol/B1: 2.53463	Sterimol/B2: 2.9433	Sterimol/B3: 3.19502
Sterimol/B4: 5.96877	Sterimol/L: 23.1656

Surface and Volume Properties
Accessible surface: 699.394	Positive charged surface: 336.434	Negative charged surface: 362.959	Volume: 371.75
Hydrophobic surface: 636.307	Hydrophilic surface: 63.087

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: no related molecules available.