MMsINC Database Search


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MMsINC code: MMs00421224

Type: Ionized
Formula: C₁₈H₂₃N₄O+

SMILES:

O=C(NCc1ccccc1)C[NH+]1CCN(CC1)c1ncccc1

InChI:

InChI=1/C18H22N4O/c23-18(20-14-16-6-2-1-3-7-16)15-21-10-12-22(13-11-21)17-8-4-5-9-19-17/h1-9H,10-15H2,(H,20,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7449 kcal/mol

Physical Properties
Molecular Weight: 311.409 g/mol	logS: -2.32822	SlogP: 0.3693	Reactive groups: 0

Topological Properties
Globularity: 0.0500815	Sterimol/B1: 2.55657	Sterimol/B2: 3.47275	Sterimol/B3: 4.93139
Sterimol/B4: 5.30093	Sterimol/L: 19.4177

Surface and Volume Properties
Accessible surface: 610.394	Positive charged surface: 442.372	Negative charged surface: 168.022	Volume: 321.5
Hydrophobic surface: 516.009	Hydrophilic surface: 94.385

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

search links for this molecule:

Parent related molecule:

MMs00421223
ASINEX-ZINC04981442