MMsINC Database Search


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MMsINC code: MMs01730740

Type: Ionized
Formula: C₂₃H₂₃N₂O+

SMILES:

Oc1c2c(nc(C)c1C[NH+](Cc1ccccc1)C)c1c(cc2)cccc1

InChI:

InChI=1/C23H22N2O/c1-16-21(15-25(2)14-17-8-4-3-5-9-17)23(26)20-13-12-18-10-6-7-11-19(18)22(20)24-16/h3-13H,14-15H2,1-2H3,(H,24,26)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3091 kcal/mol

Physical Properties
Molecular Weight: 343.45 g/mol	logS: -5.4177	SlogP: 4.14972	Reactive groups: 0

Topological Properties
Globularity: 0.0726616	Sterimol/B1: 2.38255	Sterimol/B2: 2.55332	Sterimol/B3: 5.39763
Sterimol/B4: 6.9299	Sterimol/L: 18.2307

Surface and Volume Properties
Accessible surface: 616.898	Positive charged surface: 382.293	Negative charged surface: 218.082	Volume: 358.125
Hydrophobic surface: 549.299	Hydrophilic surface: 67.599

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01730739
IBS-ZINC00140087