MMsINC Database Search


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MMsINC code: MMs03551560

Type: Neutral
Formula: C₁₉H₂₃N₂O₂+

SMILES:

O(CCC[n+]1c2c([nH]c1CO)cccc2)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2784 kcal/mol

Physical Properties
Molecular Weight: 311.405 g/mol	logS: -3.95792	SlogP: 3.56644	Reactive groups: 0

Topological Properties
Globularity: 0.0845835	Sterimol/B1: 3.10778	Sterimol/B2: 5.26036	Sterimol/B3: 5.47215
Sterimol/B4: 6.17268	Sterimol/L: 17.6967

Surface and Volume Properties
Accessible surface: 606.185	Positive charged surface: 413.568	Negative charged surface: 192.616	Volume: 322.875
Hydrophobic surface: 495.932	Hydrophilic surface: 110.253

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.