MMsINC Database Search


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MMsINC code: MMs00283765

Type: Neutral
Formula: C₂₂H₂₉N₂O₃+

SMILES:

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

InChI:

InChI=1/C22H28N2O3/c1-3-24(4-2,17-20(23)25)15-16-27-22(26)21(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,21H,3-4,15-17H2,1-2H3,(H-,23,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.502 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.17103	SlogP: 2.7036	Reactive groups: 0

Topological Properties
Globularity: 0.147793	Sterimol/B1: 2.02623	Sterimol/B2: 5.08546	Sterimol/B3: 5.43186
Sterimol/B4: 6.29529	Sterimol/L: 16.4873

Surface and Volume Properties
Accessible surface: 604.183	Positive charged surface: 401.522	Negative charged surface: 202.661	Volume: 374.625
Hydrophobic surface: 445.997	Hydrophilic surface: 158.186

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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Ions/Tautomers related molecules: no related molecules available.