MMsINC Database Search


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MMsINC code: MMs03317128

Type: Neutral
Formula: C₁₅H₁₈NO₂+

SMILES:

O(C(=O)C([n+]1cc2c(cccc2)cc1)CC)CC

InChI:

InChI=1/C15H18NO2/c1-3-14(15(17)18-4-2)16-10-9-12-7-5-6-8-13(12)11-16/h5-11,14H,3-4H2,1-2H3/q+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8696 kcal/mol

Physical Properties
Molecular Weight: 244.314 g/mol	logS: -3.1386	SlogP: 2.737	Reactive groups: 0

Topological Properties
Globularity: 0.112238	Sterimol/B1: 2.17769	Sterimol/B2: 3.41008	Sterimol/B3: 4.47851
Sterimol/B4: 5.94482	Sterimol/L: 15.3025

Surface and Volume Properties
Accessible surface: 490.017	Positive charged surface: 322.942	Negative charged surface: 155.12	Volume: 251.875
Hydrophobic surface: 406.609	Hydrophilic surface: 83.408

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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.