MMsINC Database Search


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MMsINC code: MMs02858440

Type: Neutral
Formula: C₂₁H₂₈NO₂+

SMILES:

O(CC([N+](CC)(CC)C)C)c1ccccc1C(=O)c1ccccc1

InChI:

InChI=1/C21H28NO2/c1-5-22(4,6-2)17(3)16-24-20-15-11-10-14-19(20)21(23)18-12-8-7-9-13-18/h7-15,17H,5-6,16H2,1-4H3/q+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.667 kcal/mol

Physical Properties
Molecular Weight: 326.46 g/mol	logS: -4.25721	SlogP: 4.1713	Reactive groups: 0

Topological Properties
Globularity: 0.193677	Sterimol/B1: 3.14059	Sterimol/B2: 4.14921	Sterimol/B3: 5.36615
Sterimol/B4: 8.09389	Sterimol/L: 12.1577

Surface and Volume Properties
Accessible surface: 567.923	Positive charged surface: 362.592	Negative charged surface: 205.331	Volume: 347
Hydrophobic surface: 470.484	Hydrophilic surface: 97.439

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

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: no related molecules available.