MMsINC Database Search


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MMsINC code: MMs00288053

Type: Neutral
Formula: C₁₈H₁₉N₂O₂+

SMILES:

O=C1N(C(=O)c2c1cccc2)c1cc[n+](cc1)CCCCC

InChI:

InChI=1/C18H19N2O2/c1-2-3-6-11-19-12-9-14(10-13-19)20-17(21)15-7-4-5-8-16(15)18(20)22/h4-5,7-10,12-13H,2-3,6,11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9752 kcal/mol

Physical Properties
Molecular Weight: 295.362 g/mol	logS: -3.92949	SlogP: 3.2313	Reactive groups: 0

Topological Properties
Globularity: 0.0311578	Sterimol/B1: 2.4304	Sterimol/B2: 3.99555	Sterimol/B3: 3.99966
Sterimol/B4: 4.16227	Sterimol/L: 18.9782

Surface and Volume Properties
Accessible surface: 557.841	Positive charged surface: 375.312	Negative charged surface: 182.528	Volume: 292.125
Hydrophobic surface: 430.319	Hydrophilic surface: 127.522

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.