MMsINC Database Search


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MMsINC code: MMs03551655

Type: Neutral
Formula: C₁₈H₂₁N₂O₂+

SMILES:

O(CC[n+]1c2c([nH]c1CO)cccc2)c1cc(ccc1C)C

InChI:

InChI=1/C18H20N2O2/c1-13-7-8-14(2)17(11-13)22-10-9-20-16-6-4-3-5-15(16)19-18(20)12-21/h3-8,11,21H,9-10,12H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.856 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -3.75615	SlogP: 3.17634	Reactive groups: 0

Topological Properties
Globularity: 0.19865	Sterimol/B1: 2.08049	Sterimol/B2: 3.06936	Sterimol/B3: 7.03873
Sterimol/B4: 7.24845	Sterimol/L: 14.7794

Surface and Volume Properties
Accessible surface: 575.727	Positive charged surface: 389.184	Negative charged surface: 186.544	Volume: 302.5
Hydrophobic surface: 464.998	Hydrophilic surface: 110.729

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.