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MMsINC code: MMs01605546

Type: Ionized
Formula: C₂₀H₂₃N₄O₂+

SMILES:

O1c2cc(ccc2OC1)C[NH+]1CCN(CC1)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C20H22N4O2/c1-2-4-18-17(3-1)21-13-24(18)14-23-9-7-22(8-10-23)12-16-5-6-19-20(11-16)26-15-25-19/h1-6,11,13H,7-10,12,14-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1689 kcal/mol

Physical Properties
Molecular Weight: 351.43 g/mol	logS: -3.04732	SlogP: 1.656	Reactive groups: 0

Topological Properties
Globularity: 0.101554	Sterimol/B1: 2.44064	Sterimol/B2: 3.82062	Sterimol/B3: 3.95165
Sterimol/B4: 8.03413	Sterimol/L: 16.5322

Surface and Volume Properties
Accessible surface: 611.128	Positive charged surface: 445.795	Negative charged surface: 165.333	Volume: 344.75
Hydrophobic surface: 505.623	Hydrophilic surface: 105.505

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs01605545
ENAMINE-ZINC05266937