MMsINC Database Search


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MMsINC code: MMs02687512

Type: Ionized
Formula: C₂₁H₂₅N₂O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)\C(=C\c1ccccc1)\c1ccccc1

InChI:

InChI=1/C21H24N2O2/c24-21(22-11-12-23-13-15-25-16-14-23)20(19-9-5-2-6-10-19)17-18-7-3-1-4-8-18/h1-10,17H,11-16H2,(H,22,24)/p+1/b20-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6674 kcal/mol

Physical Properties
Molecular Weight: 337.443 g/mol	logS: -3.9793	SlogP: 1.2585	Reactive groups: 0

Topological Properties
Globularity: 0.0778668	Sterimol/B1: 2.66745	Sterimol/B2: 3.42259	Sterimol/B3: 3.79836
Sterimol/B4: 7.51167	Sterimol/L: 18.1557

Surface and Volume Properties
Accessible surface: 630.966	Positive charged surface: 455.956	Negative charged surface: 175.01	Volume: 354
Hydrophobic surface: 557.362	Hydrophilic surface: 73.604

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:

MMs02687511
PUBCHEM-ZINC00465076