MMsINC Database Search


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MMsINC code: MMs01789104

Type: Neutral
Formula: C₂₁H₁₈BrN₃O₂

SMILES:

Brc1cc(ccc1)-c1nc(cc2c1[nH]c1c2cccc1)C(=O)NCCCO

InChI:

InChI=1/C21H18BrN3O2/c22-14-6-3-5-13(11-14)19-20-16(15-7-1-2-8-17(15)24-20)12-18(25-19)21(27)23-9-4-10-26/h1-3,5-8,11-12,24,26H,4,9-10H2,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8873 kcal/mol

Physical Properties
Molecular Weight: 424.298 g/mol	logS: -6.04717	SlogP: 4.2578	Reactive groups: 0

Topological Properties
Globularity: 0.0177562	Sterimol/B1: 2.48392	Sterimol/B2: 2.74297	Sterimol/B3: 3.76594
Sterimol/B4: 10.9928	Sterimol/L: 18.468

Surface and Volume Properties
Accessible surface: 667.881	Positive charged surface: 339.902	Negative charged surface: 312.496	Volume: 361.25
Hydrophobic surface: 548.646	Hydrophilic surface: 119.235

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.