MMsINC Database Search


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MMsINC code: MMs03158331

Type: Neutral
Formula: C₂₂H₂₆N₃O₃+

SMILES:

O(CC)c1ccc(cc1)-c1n(C)c([n+](c1)CC(=O)c1ccc(OCC)cc1)N

InChI:

InChI=1/C22H25N3O3/c1-4-27-18-10-6-16(7-11-18)20-14-25(22(23)24(20)3)15-21(26)17-8-12-19(13-9-17)28-5-2/h6-14,23H,4-5,15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5748 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.32496	SlogP: 3.8677	Reactive groups: 0

Topological Properties
Globularity: 0.0293531	Sterimol/B1: 2.49786	Sterimol/B2: 3.2033	Sterimol/B3: 4.13373
Sterimol/B4: 8.37158	Sterimol/L: 22.8403

Surface and Volume Properties
Accessible surface: 695.986	Positive charged surface: 490.427	Negative charged surface: 205.559	Volume: 381.625
Hydrophobic surface: 518.485	Hydrophilic surface: 177.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.