MMsINC Database Search


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MMsINC code: MMs00792548

Type: Ionized
Formula: C₂₀H₂₃N₄O+

SMILES:

o1nc(nc1C[NH+]1CCN(CC1)c1ccccc1)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.921 kcal/mol

Physical Properties
Molecular Weight: 335.431 g/mol	logS: -5.3753	SlogP: 2.21652	Reactive groups: 0

Topological Properties
Globularity: 0.057601	Sterimol/B1: 3.59032	Sterimol/B2: 3.75438	Sterimol/B3: 4.36122
Sterimol/B4: 5.4034	Sterimol/L: 19.741

Surface and Volume Properties
Accessible surface: 628.529	Positive charged surface: 410.841	Negative charged surface: 217.688	Volume: 341.75
Hydrophobic surface: 550.409	Hydrophilic surface: 78.12

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00792547
CHEMBRIDGE-ZINC04820298