MMsINC Database Search


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MMsINC code: MMs01856955

Type: Neutral
Formula: C₂₃H₂₆N₃O₂+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCc2[n+](c1)CC(=O)Nc1ccc(cc1)CC

InChI:

InChI=1/C23H25N3O2/c1-3-17-6-10-19(11-7-17)24-22(27)16-25-15-21(26-14-4-5-23(25)26)18-8-12-20(28-2)13-9-18/h6-13,15H,3-5,14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.84 kcal/mol

Physical Properties
Molecular Weight: 376.48 g/mol	logS: -5.40132	SlogP: 4.13124	Reactive groups: 0

Topological Properties
Globularity: 0.0625947	Sterimol/B1: 2.44332	Sterimol/B2: 3.46206	Sterimol/B3: 4.89323
Sterimol/B4: 8.32704	Sterimol/L: 20.5346

Surface and Volume Properties
Accessible surface: 686.699	Positive charged surface: 498.806	Negative charged surface: 187.893	Volume: 382.5
Hydrophobic surface: 585.336	Hydrophilic surface: 101.363

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