MMsINC Database Search


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MMsINC code: MMs00195678

Type: Neutral
Formula: C₂₁H₂₅N₂O₃+

SMILES:

O(CC[n+]1c2cc(ccc2n(CC)c1C)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C21H25N2O3/c1-4-22-16(3)23(13-14-26-18-9-7-6-8-10-18)20-15-17(11-12-19(20)22)21(24)25-5-2/h6-12,15H,4-5,13-14H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0353 kcal/mol

Physical Properties
Molecular Weight: 353.442 g/mol	logS: -4.44137	SlogP: 4.04562	Reactive groups: 0

Topological Properties
Globularity: 0.0754201	Sterimol/B1: 2.44323	Sterimol/B2: 3.54311	Sterimol/B3: 4.39526
Sterimol/B4: 11.1792	Sterimol/L: 17.2024

Surface and Volume Properties
Accessible surface: 669.216	Positive charged surface: 442.831	Negative charged surface: 226.384	Volume: 359.25
Hydrophobic surface: 543.271	Hydrophilic surface: 125.945

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.