MMsINC Database Search


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MMsINC code: MMs00273497

Type: Neutral
Formula: C₂₁H₂₀BrN₃

SMILES:

Brc1ccc(cc1)-c1nc(cc(n1)N1CCCCC1)-c1ccccc1

InChI:

InChI=1/C21H20BrN3/c22-18-11-9-17(10-12-18)21-23-19(16-7-3-1-4-8-16)15-20(24-21)25-13-5-2-6-14-25/h1,3-4,7-12,15H,2,5-6,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.7575 kcal/mol

Physical Properties
Molecular Weight: 394.316 g/mol	logS: -7.45179	SlogP: 5.5634	Reactive groups: 0

Topological Properties
Globularity: 0.0293994	Sterimol/B1: 2.97465	Sterimol/B2: 3.12034	Sterimol/B3: 3.14457
Sterimol/B4: 13.1723	Sterimol/L: 14.8738

Surface and Volume Properties
Accessible surface: 627.582	Positive charged surface: 328.264	Negative charged surface: 288.247	Volume: 354.375
Hydrophobic surface: 589.031	Hydrophilic surface: 38.551

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.