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MMsINC code: MMs00656173

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

O=C(Nc1cc2nc(n(c2cc1)C)C[NH+]1CCCC1)c1ccccc1

InChI:

InChI=1/C20H22N4O/c1-23-18-10-9-16(21-20(25)15-7-3-2-4-8-15)13-17(18)22-19(23)14-24-11-5-6-12-24/h2-4,7-10,13H,5-6,11-12,14H2,1H3,(H,21,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2679 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -3.89984	SlogP: 2.6299	Reactive groups: 0

Topological Properties
Globularity: 0.027081	Sterimol/B1: 2.29678	Sterimol/B2: 2.84	Sterimol/B3: 3.86344
Sterimol/B4: 8.2374	Sterimol/L: 18.9078

Surface and Volume Properties
Accessible surface: 630.599	Positive charged surface: 441.901	Negative charged surface: 188.698	Volume: 340.25
Hydrophobic surface: 553.907	Hydrophilic surface: 76.692

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:

MMs00656172
CHEMBRIDGE-ZINC01061980