MMsINC Database Search


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MMsINC code: MMs00818020

Type: Ionized
Formula: C₂₀H₂₈N₃O₂+

SMILES:

O=[N+]([O-])c1ccc(N2CC[NH+](CC2)CC=2C3CC(CC=2)C3(C)C)cc1

InChI:

InChI=1/C20H27N3O2/c1-20(2)16-4-3-15(19(20)13-16)14-21-9-11-22(12-10-21)17-5-7-18(8-6-17)23(24)25/h3,5-8,16,19H,4,9-14H2,1-2H3/p+1/t16-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.785 kcal/mol

Physical Properties
Molecular Weight: 342.463 g/mol	logS: -5.34046	SlogP: 2.2921	Reactive groups: 0

Topological Properties
Globularity: 0.0629298	Sterimol/B1: 2.5097	Sterimol/B2: 2.93505	Sterimol/B3: 4.85697
Sterimol/B4: 5.9111	Sterimol/L: 18.959

Surface and Volume Properties
Accessible surface: 612.584	Positive charged surface: 366.449	Negative charged surface: 182.137	Volume: 353.375
Hydrophobic surface: 468.361	Hydrophilic surface: 144.223

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00818019
CHEMBRIDGE-ZINC04980647