MMsINC Database Search


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MMsINC code: MMs02004033

Type: Neutral
Formula: C₂₂H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C1(O)N2C(=[N+](C1)c1ccc(cc1)CC)CCCC2

InChI:

InChI=1/C22H27N2O2/c1-3-17-7-11-19(12-8-17)23-16-22(25,24-15-5-4-6-21(23)24)18-9-13-20(26-2)14-10-18/h7-14,25H,3-6,15-16H2,1-2H3/q+1/t22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.821 kcal/mol

Physical Properties
Molecular Weight: 351.47 g/mol	logS: -4.68935	SlogP: 3.95637	Reactive groups: 0

Topological Properties
Globularity: 0.187317	Sterimol/B1: 3.40398	Sterimol/B2: 4.16689	Sterimol/B3: 4.63119
Sterimol/B4: 8.11619	Sterimol/L: 15.7312

Surface and Volume Properties
Accessible surface: 625.211	Positive charged surface: 454.816	Negative charged surface: 170.394	Volume: 361.875
Hydrophobic surface: 544.987	Hydrophilic surface: 80.224

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.