MMsINC Database Search


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MMsINC code: MMs02250460

Type: Neutral
Formula: C₁₇H₁₉N₂O₃+

SMILES:

O=C1c2c(cccc2)C(=O)c2[n+](C)c(n(c12)CCCOC)C

InChI:

InChI=1/C17H19N2O3/c1-11-18(2)14-15(19(11)9-6-10-22-3)17(21)13-8-5-4-7-12(13)16(14)20/h4-5,7-8H,6,9-10H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4883 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -2.89539	SlogP: 2.05852	Reactive groups: 0

Topological Properties
Globularity: 0.0432843	Sterimol/B1: 2.6182	Sterimol/B2: 2.69867	Sterimol/B3: 3.55751
Sterimol/B4: 8.73586	Sterimol/L: 15.6635

Surface and Volume Properties
Accessible surface: 542.526	Positive charged surface: 400.081	Negative charged surface: 142.445	Volume: 291.25
Hydrophobic surface: 431.594	Hydrophilic surface: 110.932

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.