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MMsINC code: MMs03228243

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O=C(Nc1c2c(nc(CCC)c1CC)cccc2)C[NH+]1CCCC1

InChI:

InChI=1/C20H27N3O/c1-3-9-17-15(4-2)20(16-10-5-6-11-18(16)21-17)22-19(24)14-23-12-7-8-13-23/h5-6,10-11H,3-4,7-9,12-14H2,1-2H3,(H,21,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.767 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -4.30746	SlogP: 2.36684	Reactive groups: 0

Topological Properties
Globularity: 0.0644065	Sterimol/B1: 2.25466	Sterimol/B2: 2.49576	Sterimol/B3: 4.85502
Sterimol/B4: 10.6409	Sterimol/L: 15.5532

Surface and Volume Properties
Accessible surface: 613.839	Positive charged surface: 443.637	Negative charged surface: 165.023	Volume: 348.875
Hydrophobic surface: 509.762	Hydrophilic surface: 104.077

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03228242
PUBCHEM-ZINC05250209