MMsINC Database Search


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MMsINC code: MMs02255266

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O(C)c1ccc(cc1)CN(CC[NH+]1CCCCC1)c1ncccc1

InChI:

InChI=1/C20H27N3O/c1-24-19-10-8-18(9-11-19)17-23(20-7-3-4-12-21-20)16-15-22-13-5-2-6-14-22/h3-4,7-12H,2,5-6,13-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0203 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -2.81134	SlogP: 2.432	Reactive groups: 0

Topological Properties
Globularity: 0.0886568	Sterimol/B1: 3.45678	Sterimol/B2: 4.39619	Sterimol/B3: 4.65771
Sterimol/B4: 5.6614	Sterimol/L: 17.6017

Surface and Volume Properties
Accessible surface: 592.472	Positive charged surface: 464.605	Negative charged surface: 127.868	Volume: 348.375
Hydrophobic surface: 558.277	Hydrophilic surface: 34.195

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:

MMs02255265
NCID-ZINC01602379