MMsINC Database Search


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MMsINC code: MMs03387178

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)CCOCC)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-3-22-13-12-21-18-7-5-4-6-17(18)20-19(21)14-23-16-10-8-15(2)9-11-16/h4-11H,3,12-14H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7187 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -4.26807	SlogP: 3.91212	Reactive groups: 0

Topological Properties
Globularity: 0.0331605	Sterimol/B1: 2.21102	Sterimol/B2: 2.75869	Sterimol/B3: 3.298
Sterimol/B4: 11.5771	Sterimol/L: 16.5247

Surface and Volume Properties
Accessible surface: 613.786	Positive charged surface: 421.118	Negative charged surface: 192.668	Volume: 322.5
Hydrophobic surface: 525.131	Hydrophilic surface: 88.655

Pharmacophoric Properties
Hydrogen bond donors: 0	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.