MMsINC Database Search


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MMsINC code: MMs01172926

Type: Ionized
Formula: C₂₃H₂₉N₂O₂+

SMILES:

O(C)c1cc(ccc1)C[NH+](Cc1n(ccc1)Cc1ccccc1)CCOC

InChI:

InChI=1/C23H28N2O2/c1-26-15-14-24(17-21-10-6-12-23(16-21)27-2)19-22-11-7-13-25(22)18-20-8-4-3-5-9-20/h3-13,16H,14-15,17-19H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.207 kcal/mol

Physical Properties
Molecular Weight: 365.497 g/mol	logS: -3.45091	SlogP: 3.5757	Reactive groups: 0

Topological Properties
Globularity: 0.15657	Sterimol/B1: 2.16207	Sterimol/B2: 3.63405	Sterimol/B3: 6.75783
Sterimol/B4: 7.1973	Sterimol/L: 16.7708

Surface and Volume Properties
Accessible surface: 653.481	Positive charged surface: 474.379	Negative charged surface: 179.102	Volume: 393.75
Hydrophobic surface: 611.366	Hydrophilic surface: 42.115

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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Parent related molecule:

MMs01172925
COMGENEX-ZINC05074018