MMsINC Database Search


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MMsINC code: MMs00665458

Type: Neutral
Formula: C₂₂H₁₈BrN₃O₂

SMILES:

Brc1cc(C(=O)Nc2cc(ccc2C)-c2[nH]c3c(n2)cccc3)c(OC)cc1

InChI:

InChI=1/C22H18BrN3O2/c1-13-7-8-14(21-24-17-5-3-4-6-18(17)25-21)11-19(13)26-22(27)16-12-15(23)9-10-20(16)28-2/h3-12H,1-2H3,(H,24,25)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.825 kcal/mol

Physical Properties
Molecular Weight: 436.309 g/mol	logS: -7.76147	SlogP: 5.56172	Reactive groups: 0

Topological Properties
Globularity: 0.0205339	Sterimol/B1: 2.30671	Sterimol/B2: 2.84882	Sterimol/B3: 4.06749
Sterimol/B4: 10.1277	Sterimol/L: 18.6089

Surface and Volume Properties
Accessible surface: 680.612	Positive charged surface: 367.714	Negative charged surface: 312.898	Volume: 373.5
Hydrophobic surface: 617.766	Hydrophilic surface: 62.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.