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MMsINC code: MMs01417316

Type: Neutral
Formula: C₂₁H₂₂N₃O₃+

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1[nH+]c2c(n1CCC)cccc2

InChI:

InChI=1/C21H21N3O3/c1-3-10-24-18-7-5-4-6-17(18)22-21(24)23-20(25)11-14-13-27-19-12-15(26-2)8-9-16(14)19/h4-9,12-13H,3,10-11H2,1-2H3,(H,22,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.75269 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.33209	SlogP: 4.06777	Reactive groups: 0

Topological Properties
Globularity: 0.150937	Sterimol/B1: 2.26448	Sterimol/B2: 3.61986	Sterimol/B3: 5.57516
Sterimol/B4: 9.11454	Sterimol/L: 17.0422

Surface and Volume Properties
Accessible surface: 651.653	Positive charged surface: 431.78	Negative charged surface: 214.728	Volume: 355.5
Hydrophobic surface: 534.745	Hydrophilic surface: 116.908

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 3
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

MMs01417317
ENAMINE-ZINC03396533