MMsINC Database Search


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MMsINC code: MMs00396220

Type: Ionized
Formula: C₂₁H₂₂N₃O+

SMILES:

O=C(N1CC[NH+](CC1)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C21H21N3O/c1-23-11-13-24(14-12-23)21(25)18-15-20(16-7-3-2-4-8-16)22-19-10-6-5-9-17(18)19/h2-10,15H,11-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0728 kcal/mol

Physical Properties
Molecular Weight: 332.427 g/mol	logS: -4.43108	SlogP: 1.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0947078	Sterimol/B1: 2.49261	Sterimol/B2: 4.35309	Sterimol/B3: 5.94877
Sterimol/B4: 8.11575	Sterimol/L: 16.2115

Surface and Volume Properties
Accessible surface: 590.19	Positive charged surface: 400.725	Negative charged surface: 182.186	Volume: 339.375
Hydrophobic surface: 500.162	Hydrophilic surface: 90.028

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

search links for this molecule:

Parent related molecule:

MMs00396219
ASINEX-ZINC04892060