MMsINC Database Search


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MMsINC code: MMs02749734

Type: Neutral
Formula: C₁₉H₁₈BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(N2CCCCC2)c2c(n1)cccc2

InChI:

InChI=1/C19H18BrN3/c20-15-10-8-14(9-11-15)18-21-17-7-3-2-6-16(17)19(22-18)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1612 kcal/mol

Physical Properties
Molecular Weight: 368.278 g/mol	logS: -6.90329	SlogP: 5.0496	Reactive groups: 0

Topological Properties
Globularity: 0.0740523	Sterimol/B1: 3.20872	Sterimol/B2: 3.62389	Sterimol/B3: 3.62438
Sterimol/B4: 8.99639	Sterimol/L: 15.102

Surface and Volume Properties
Accessible surface: 583.771	Positive charged surface: 319.546	Negative charged surface: 255.554	Volume: 325.625
Hydrophobic surface: 548.618	Hydrophilic surface: 35.153

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.