MMsINC Database Search


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MMsINC code: MMs01289513

Type: Neutral
Formula: C₂₃H₂₅N₂O₃+

SMILES:

O(C)c1ccc(cc1)-c1n2CCCCc2[n+](c1)CC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C23H25N2O3/c1-27-19-10-6-17(7-11-19)21-15-24(23-5-3-4-14-25(21)23)16-22(26)18-8-12-20(28-2)13-9-18/h6-13,15H,3-5,14,16H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.776 kcal/mol

Physical Properties
Molecular Weight: 377.464 g/mol	logS: -4.76715	SlogP: 4.21177	Reactive groups: 0

Topological Properties
Globularity: 0.0401458	Sterimol/B1: 3.13685	Sterimol/B2: 3.55934	Sterimol/B3: 4.16361
Sterimol/B4: 8.03422	Sterimol/L: 21.5581

Surface and Volume Properties
Accessible surface: 668.864	Positive charged surface: 489.052	Negative charged surface: 179.812	Volume: 372.875
Hydrophobic surface: 593.362	Hydrophilic surface: 75.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
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.