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MMsINC code: MMs02887836

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O1CCn2c(nc3cc(NC(=O)C[NH2+]C4CCCCC4)ccc23)C1

InChI:

InChI=1/C18H24N4O2/c23-18(11-19-13-4-2-1-3-5-13)20-14-6-7-16-15(10-14)21-17-12-24-9-8-22(16)17/h6-7,10,13,19H,1-5,8-9,11-12H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2252 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.21123	SlogP: 1.9339	Reactive groups: 0

Topological Properties
Globularity: 0.0145333	Sterimol/B1: 2.79523	Sterimol/B2: 2.82421	Sterimol/B3: 3.1375
Sterimol/B4: 4.897	Sterimol/L: 20.321

Surface and Volume Properties
Accessible surface: 606.279	Positive charged surface: 469.456	Negative charged surface: 136.822	Volume: 324.75
Hydrophobic surface: 487.22	Hydrophilic surface: 119.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs02887835
PUBCHEM-ZINC02444588