MMsINC Database Search


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MMsINC code: MMs00160862

Type: Neutral
Formula: C₂₁H₂₇N₂O₃+

SMILES:

O(CC(O)Cn1c2c([n+](CC)c1CC)cccc2)c1ccc(OC)cc1

InChI:

InChI=1/C21H27N2O3/c1-4-21-22(5-2)19-8-6-7-9-20(19)23(21)14-16(24)15-26-18-12-10-17(25-3)11-13-18/h6-13,16,24H,4-5,14-15H2,1-3H3/q+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.401 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -3.78204	SlogP: 3.49237	Reactive groups: 0

Topological Properties
Globularity: 0.0550653	Sterimol/B1: 2.3331	Sterimol/B2: 2.50259	Sterimol/B3: 5.29371
Sterimol/B4: 9.09783	Sterimol/L: 19.1262

Surface and Volume Properties
Accessible surface: 642.157	Positive charged surface: 434.607	Negative charged surface: 207.55	Volume: 363.125
Hydrophobic surface: 525.19	Hydrophilic surface: 116.967

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

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.