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MMsINC code: MMs01683505

Type: Neutral
Formula: C₂₃H₂₇N₂O₃+

SMILES:

o1c2c(cccc2)c(COc2ccccc2)c1C(=O)N1CC[NH+](CC1)CCC

InChI:

InChI=1/C23H26N2O3/c1-2-12-24-13-15-25(16-14-24)23(26)22-20(17-27-18-8-4-3-5-9-18)19-10-6-7-11-21(19)28-22/h3-11H,2,12-17H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3416 kcal/mol

Physical Properties
Molecular Weight: 379.48 g/mol	logS: -5.39287	SlogP: 3.0289	Reactive groups: 0

Topological Properties
Globularity: 0.0725765	Sterimol/B1: 2.80008	Sterimol/B2: 5.18875	Sterimol/B3: 5.66665
Sterimol/B4: 8.86659	Sterimol/L: 17.5667

Surface and Volume Properties
Accessible surface: 702.29	Positive charged surface: 483.894	Negative charged surface: 212.148	Volume: 386.75
Hydrophobic surface: 621.853	Hydrophilic surface: 80.437

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

MMs01683506
ENAMINE-ZINC06602346