MMsINC Database Search


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MMsINC code: MMs00103352

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)CC[NH+]2CCCCC2)cc1

InChI:

InChI=1/C21H26N2O2/c24-21(13-16-23-14-5-2-6-15-23)22-19-9-11-20(12-10-19)25-17-18-7-3-1-4-8-18/h1,3-4,7-12H,2,5-6,13-17H2,(H,22,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5869 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.91482	SlogP: 2.9294	Reactive groups: 0

Topological Properties
Globularity: 0.0229619	Sterimol/B1: 3.00841	Sterimol/B2: 3.41111	Sterimol/B3: 3.88658
Sterimol/B4: 4.40498	Sterimol/L: 23.0378

Surface and Volume Properties
Accessible surface: 670.07	Positive charged surface: 465.993	Negative charged surface: 204.077	Volume: 358
Hydrophobic surface: 597.203	Hydrophilic surface: 72.867

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

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Parent related molecule:

MMs00103351
ASINEX-ZINC00267004