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MMsINC code: MMs00782253

Type: Ionized
Formula: C₂₀H₂₅N₄O₂+

SMILES:

O1c2cc(ccc2OC1)CNc1nc2c(n1CCC[NH+](C)C)cccc2

InChI:

InChI=1/C20H24N4O2/c1-23(2)10-5-11-24-17-7-4-3-6-16(17)22-20(24)21-13-15-8-9-18-19(12-15)26-14-25-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3042 kcal/mol

Physical Properties
Molecular Weight: 353.446 g/mol	logS: -3.89506	SlogP: 2.4445	Reactive groups: 0

Topological Properties
Globularity: 0.0926857	Sterimol/B1: 2.65973	Sterimol/B2: 3.05901	Sterimol/B3: 4.79743
Sterimol/B4: 10.5372	Sterimol/L: 16.7284

Surface and Volume Properties
Accessible surface: 658.32	Positive charged surface: 490.604	Negative charged surface: 167.716	Volume: 355.375
Hydrophobic surface: 514.269	Hydrophilic surface: 144.051

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:

MMs00782252
CHEMBRIDGE-ZINC04741697