MMsINC Database Search


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MMsINC code: MMs03533326

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CO)cccc2)c1ccc(cc1)CC

InChI:

InChI=1/C19H22N2O2/c1-2-15-8-10-16(11-9-15)23-13-5-12-21-18-7-4-3-6-17(18)20-19(21)14-22/h3-4,6-11,22H,2,5,12-14H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.427 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.31267	SlogP: 3.51197	Reactive groups: 0

Topological Properties
Globularity: 0.0411396	Sterimol/B1: 3.2727	Sterimol/B2: 4.35404	Sterimol/B3: 5.35177
Sterimol/B4: 6.09401	Sterimol/L: 18.8874

Surface and Volume Properties
Accessible surface: 606.28	Positive charged surface: 415.11	Negative charged surface: 191.17	Volume: 319.125
Hydrophobic surface: 467.947	Hydrophilic surface: 138.333

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.