MMsINC Database Search


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MMsINC code: MMs03045315

Type: Neutral
Formula: C₁₉H₁₉BrN₄

SMILES:

Brc1cc(cnc1)-c1nn(c2NCCCCc12)-c1cc(ccc1)C

InChI:

InChI=1/C19H19BrN4/c1-13-5-4-6-16(9-13)24-19-17(7-2-3-8-22-19)18(23-24)14-10-15(20)12-21-11-14/h4-6,9-12,22H,2-3,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.687 kcal/mol

Physical Properties
Molecular Weight: 383.293 g/mol	logS: -4.93527	SlogP: 4.75339	Reactive groups: 0

Topological Properties
Globularity: 0.0778435	Sterimol/B1: 2.49482	Sterimol/B2: 4.62757	Sterimol/B3: 4.94798
Sterimol/B4: 8.62191	Sterimol/L: 14.7459

Surface and Volume Properties
Accessible surface: 601.033	Positive charged surface: 349.728	Negative charged surface: 251.306	Volume: 334.375
Hydrophobic surface: 550.194	Hydrophilic surface: 50.839

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.