MMsINC Database Search


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MMsINC code: MMs02647097

Type: Neutral
Formula: C₁₉H₂₁N₂O₂+

SMILES:

O(C(=O)CCCc1c2c([nH]c1-[n+]1ccccc1)cccc2)CC

InChI:

InChI=1/C19H21N2O2/c1-2-23-18(22)12-8-10-16-15-9-4-5-11-17(15)20-19(16)21-13-6-3-7-14-21/h3-7,9,11,13-14,20H,2,8,10,12H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8784 kcal/mol

Physical Properties
Molecular Weight: 309.389 g/mol	logS: -3.27548	SlogP: 3.33037	Reactive groups: 1

Topological Properties
Globularity: 0.0880249	Sterimol/B1: 3.23107	Sterimol/B2: 3.82932	Sterimol/B3: 5.57367
Sterimol/B4: 7.87166	Sterimol/L: 16.1499

Surface and Volume Properties
Accessible surface: 585.743	Positive charged surface: 389.51	Negative charged surface: 191.756	Volume: 313.625
Hydrophobic surface: 487.546	Hydrophilic surface: 98.197

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