MMsINC Database Search


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MMsINC code: MMs00283582

Type: Neutral
Formula: C₂₀H₂₈N₃O₃+

SMILES:

OC=1c2c(N(CC=C)C(=O)C=1C(=O)NCC[N+](CC)(CC)C)cccc2

InChI:

InChI=1/C20H27N3O3/c1-5-13-22-16-11-9-8-10-15(16)18(24)17(20(22)26)19(25)21-12-14-23(4,6-2)7-3/h5,8-11H,1,6-7,12-14H2,2-4H3,(H-,21,24,25,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.97 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -2.8836	SlogP: 2.0909	Reactive groups: 0

Topological Properties
Globularity: 0.0498831	Sterimol/B1: 2.84755	Sterimol/B2: 4.51738	Sterimol/B3: 5.15548
Sterimol/B4: 6.15575	Sterimol/L: 17.7479

Surface and Volume Properties
Accessible surface: 637.657	Positive charged surface: 422.882	Negative charged surface: 214.774	Volume: 360.375
Hydrophobic surface: 413.016	Hydrophilic surface: 224.641

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules: no related molecules available.