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MMsINC code: MMs01969972

Type: Ionized
Formula: C₁₈H₂₅N₄O₂+

SMILES:

O=C(Nc1c2c(nccc2)ccc1)C(=O)NCCC[NH+](CC)CC

InChI:

InChI=1/C18H24N4O2/c1-3-22(4-2)13-7-12-20-17(23)18(24)21-16-10-5-9-15-14(16)8-6-11-19-15/h5-6,8-11H,3-4,7,12-13H2,1-2H3,(H,20,23)(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0692 kcal/mol

Physical Properties
Molecular Weight: 329.424 g/mol	logS: -3.07777	SlogP: 0.6043	Reactive groups: 0

Topological Properties
Globularity: 0.0422227	Sterimol/B1: 2.62199	Sterimol/B2: 3.51604	Sterimol/B3: 4.60637
Sterimol/B4: 6.13474	Sterimol/L: 18.5024

Surface and Volume Properties
Accessible surface: 635.82	Positive charged surface: 442.594	Negative charged surface: 187.497	Volume: 335.625
Hydrophobic surface: 469.151	Hydrophilic surface: 166.669

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs01969971
IBS-ZINC06759660