MMsINC Database Search


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MMsINC code: MMs02729435

Type: Neutral
Formula: C₂₁H₁₆BrN₃O

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H16BrN3O/c22-16-9-5-14(6-10-16)13-20(26)23-17-11-7-15(8-12-17)21-24-18-3-1-2-4-19(18)25-21/h1-12H,13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1352 kcal/mol

Physical Properties
Molecular Weight: 406.283 g/mol	logS: -7.61209	SlogP: 5.17357	Reactive groups: 0

Topological Properties
Globularity: 0.0296392	Sterimol/B1: 3.64531	Sterimol/B2: 3.94791	Sterimol/B3: 4.86833
Sterimol/B4: 5.39415	Sterimol/L: 20.6584

Surface and Volume Properties
Accessible surface: 650.394	Positive charged surface: 325.46	Negative charged surface: 324.934	Volume: 349.75
Hydrophobic surface: 577.586	Hydrophilic surface: 72.808

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1

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Ions/Tautomers related molecules: no related molecules available.