MMsINC Database Search


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MMsINC code: MMs00755270

Type: Neutral
Formula: C₂₃H₁₈BrN₃O₂

SMILES:

Brc1ccc(cc1)\C=C(/NC(=O)c1ccc(OC)cc1)\c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C23H18BrN3O2/c1-29-18-12-8-16(9-13-18)23(28)27-21(14-15-6-10-17(24)11-7-15)22-25-19-4-2-3-5-20(19)26-22/h2-14H,1H3,(H,25,26)(H,27,28)/b21-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.629 kcal/mol

Physical Properties
Molecular Weight: 448.32 g/mol	logS: -7.03047	SlogP: 5.2621	Reactive groups: 0

Topological Properties
Globularity: 0.0397343	Sterimol/B1: 3.46861	Sterimol/B2: 3.96692	Sterimol/B3: 5.19936
Sterimol/B4: 7.03483	Sterimol/L: 19.7036

Surface and Volume Properties
Accessible surface: 683.693	Positive charged surface: 365.095	Negative charged surface: 318.599	Volume: 384.5
Hydrophobic surface: 618.751	Hydrophilic surface: 64.942

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.