MMsINC Database Search


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MMsINC code: MMs00115385

Type: Neutral
Formula: C₁₇H₁₉N₅

SMILES:

n1cnc2n(ncc2c1N1CCCCC1)Cc1ccccc1

InChI:

InChI=1/C17H19N5/c1-3-7-14(8-4-1)12-22-17-15(11-20-22)16(18-13-19-17)21-9-5-2-6-10-21/h1,3-4,7-8,11,13H,2,5-6,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7026 kcal/mol

Physical Properties
Molecular Weight: 293.374 g/mol	logS: -3.98969	SlogP: 3.1313	Reactive groups: 0

Topological Properties
Globularity: 0.0996906	Sterimol/B1: 2.35311	Sterimol/B2: 3.46548	Sterimol/B3: 5.79163
Sterimol/B4: 5.98585	Sterimol/L: 15.0542

Surface and Volume Properties
Accessible surface: 538.94	Positive charged surface: 398.481	Negative charged surface: 136.498	Volume: 290.75
Hydrophobic surface: 454.982	Hydrophilic surface: 83.958

Pharmacophoric Properties
Hydrogen bond donors: 0	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.