MMsINC Database Search


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MMsINC code: MMs03552648

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CO)cccc2)c1ccccc1C

InChI:

InChI=1/C18H20N2O2/c1-14-7-2-5-10-17(14)22-12-6-11-20-16-9-4-3-8-15(16)19-18(20)13-21/h2-5,7-10,21H,6,11-13H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8192 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.484	SlogP: 3.25802	Reactive groups: 0

Topological Properties
Globularity: 0.100162	Sterimol/B1: 2.11373	Sterimol/B2: 4.83806	Sterimol/B3: 6.57068
Sterimol/B4: 6.63529	Sterimol/L: 16.6164

Surface and Volume Properties
Accessible surface: 580.353	Positive charged surface: 389.393	Negative charged surface: 190.96	Volume: 304.25
Hydrophobic surface: 469.404	Hydrophilic surface: 110.949

Pharmacophoric Properties
Hydrogen bond donors: 1	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.