MMsINC Database Search


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MMsINC code: MMs01973385

Type: Neutral
Formula: C₁₈H₂₃N₅

SMILES:

n1c(nc2n(ncc2c1N(CC)CC)CCc1ccccc1)C

InChI:

InChI=1/C18H23N5/c1-4-22(5-2)17-16-13-19-23(18(16)21-14(3)20-17)12-11-15-9-7-6-8-10-15/h6-10,13H,4-5,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.525 kcal/mol

Physical Properties
Molecular Weight: 309.417 g/mol	logS: -3.94372	SlogP: 3.48999	Reactive groups: 0

Topological Properties
Globularity: 0.0354517	Sterimol/B1: 2.41286	Sterimol/B2: 4.04374	Sterimol/B3: 4.25436
Sterimol/B4: 6.24069	Sterimol/L: 17.0313

Surface and Volume Properties
Accessible surface: 594.761	Positive charged surface: 410.726	Negative charged surface: 179.179	Volume: 319.5
Hydrophobic surface: 509.01	Hydrophilic surface: 85.751

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.