MMsINC Database Search


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MMsINC code: MMs03755973

Type: Neutral
Formula: C₁₈H₂₁BrN₅O+

SMILES:

Brc1[n+]2cccnc2[nH]c1CN1CCN(CC1)c1ccc(OC)cc1

InChI:

InChI=1/C18H20BrN5O/c1-25-15-5-3-14(4-6-15)23-11-9-22(10-12-23)13-16-17(19)24-8-2-7-20-18(24)21-16/h2-8H,9-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.374 kcal/mol

Physical Properties
Molecular Weight: 403.304 g/mol	logS: -4.29723	SlogP: 2.5081	Reactive groups: 0

Topological Properties
Globularity: 0.0719346	Sterimol/B1: 2.66829	Sterimol/B2: 3.46719	Sterimol/B3: 5.77185
Sterimol/B4: 5.85942	Sterimol/L: 18.7144

Surface and Volume Properties
Accessible surface: 606.139	Positive charged surface: 431.656	Negative charged surface: 174.483	Volume: 341
Hydrophobic surface: 495.105	Hydrophilic surface: 111.034

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.