MMsINC Database Search


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MMsINC code: MMs00979570

Type: Ionized
Formula: C₂₀H₂₈N₃O+

SMILES:

O1CC[NH+](CC1)CCCNc1c2CCCCc2nc2c1cccc2

InChI:

InChI=1/C20H27N3O/c1-3-8-18-16(6-1)20(17-7-2-4-9-19(17)22-18)21-10-5-11-23-12-14-24-15-13-23/h1,3,6,8H,2,4-5,7,9-15H2,(H,21,22)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.3597 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.22544	SlogP: 1.83064	Reactive groups: 0

Topological Properties
Globularity: 0.0486552	Sterimol/B1: 2.43876	Sterimol/B2: 3.022	Sterimol/B3: 3.82859
Sterimol/B4: 9.82491	Sterimol/L: 16.2362

Surface and Volume Properties
Accessible surface: 616.783	Positive charged surface: 489.785	Negative charged surface: 122.154	Volume: 344.625
Hydrophobic surface: 542.327	Hydrophilic surface: 74.456

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:

MMs00979569
CHEMDIV-ZINC05022729