MMsINC Database Search


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MMsINC code: MMs03460602

Type: Ionized
Formula: C₂₀H₂₂N₃O+

SMILES:

O=C(NCC[NH+](C)C)c1c2nc(ccc2ccc1)-c1ccccc1

InChI:

InChI=1/C20H21N3O/c1-23(2)14-13-21-20(24)17-10-6-9-16-11-12-18(22-19(16)17)15-7-4-3-5-8-15/h3-12H,13-14H2,1-2H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0535 kcal/mol

Physical Properties
Molecular Weight: 320.416 g/mol	logS: -4.38823	SlogP: 1.7761	Reactive groups: 0

Topological Properties
Globularity: 0.0720942	Sterimol/B1: 2.11979	Sterimol/B2: 4.71907	Sterimol/B3: 6.98488
Sterimol/B4: 6.98697	Sterimol/L: 14.4376

Surface and Volume Properties
Accessible surface: 592.64	Positive charged surface: 403.681	Negative charged surface: 180.881	Volume: 335
Hydrophobic surface: 489.567	Hydrophilic surface: 103.073

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:

MMs03460601
PUBCHEM-ZINC05957842