MMsINC Database Search


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MMsINC code: MMs00275608

Type: Ionized
Formula: C₂₁H₂₄N₃O+

SMILES:

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

InChI:

InChI=1/C21H23N3O/c1-24(2)14-8-13-22-21(25)18-15-20(16-9-4-3-5-10-16)23-19-12-7-6-11-17(18)19/h3-7,9-12,15H,8,13-14H2,1-2H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7616 kcal/mol

Physical Properties
Molecular Weight: 334.443 g/mol	logS: -4.59	SlogP: 2.1662	Reactive groups: 0

Topological Properties
Globularity: 0.0349811	Sterimol/B1: 2.71766	Sterimol/B2: 4.19438	Sterimol/B3: 5.22467
Sterimol/B4: 8.22603	Sterimol/L: 17.4067

Surface and Volume Properties
Accessible surface: 647	Positive charged surface: 443.633	Negative charged surface: 194.251	Volume: 351.875
Hydrophobic surface: 529.546	Hydrophilic surface: 117.454

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:

MMs00275607
ASINEX-ZINC02596798