MMsINC Database Search


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MMsINC code: MMs03552643

Type: Neutral
Formula: C₂₀H₂₅N₂O₂+

SMILES:

O(CCCC[n+]1c2c([nH]c1COC)cccc2)c1ccccc1C

InChI:

InChI=1/C20H24N2O2/c1-16-9-3-6-12-19(16)24-14-8-7-13-22-18-11-5-4-10-17(18)21-20(22)15-23-2/h3-6,9-12H,7-8,13-15H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5308 kcal/mol

Physical Properties
Molecular Weight: 325.432 g/mol	logS: -4.03095	SlogP: 4.30222	Reactive groups: 0

Topological Properties
Globularity: 0.0855271	Sterimol/B1: 1.969	Sterimol/B2: 6.29121	Sterimol/B3: 6.41593
Sterimol/B4: 6.79655	Sterimol/L: 17.2553

Surface and Volume Properties
Accessible surface: 641.705	Positive charged surface: 463.017	Negative charged surface: 178.687	Volume: 343.125
Hydrophobic surface: 579.711	Hydrophilic surface: 61.994

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.