MMsINC Database Search


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MMsINC code: MMs03424561

Type: Neutral
Formula: C₂₂H₂₈N₃O₃+

SMILES:

O(C)c1cc(ccc1OC)C(=O)NCCc1[n+](c2c([nH]1)cccc2)CCCC

InChI:

InChI=1/C22H27N3O3/c1-4-5-14-25-18-9-7-6-8-17(18)24-21(25)12-13-23-22(26)16-10-11-19(27-2)20(15-16)28-3/h6-11,15H,4-5,12-14H2,1-3H3,(H,23,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9957 kcal/mol

Physical Properties
Molecular Weight: 382.484 g/mol	logS: -4.62648	SlogP: 3.51157	Reactive groups: 0

Topological Properties
Globularity: 0.0663765	Sterimol/B1: 2.32758	Sterimol/B2: 3.81998	Sterimol/B3: 4.39673
Sterimol/B4: 9.75677	Sterimol/L: 19.2752

Surface and Volume Properties
Accessible surface: 706.17	Positive charged surface: 520.48	Negative charged surface: 185.69	Volume: 387.5
Hydrophobic surface: 575.841	Hydrophilic surface: 130.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.