MMsINC Database Search


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MMsINC code: MMs02301577

Type: Neutral
Formula: C₁₅H₁₉N₂O+

SMILES:

O=C(N(CC)CC)c1cc2c([n+](c1)C)cccc2

InChI:

InChI=1/C15H19N2O/c1-4-17(5-2)15(18)13-10-12-8-6-7-9-14(12)16(3)11-13/h6-11H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8865 kcal/mol

Physical Properties
Molecular Weight: 243.33 g/mol	logS: -2.5376	SlogP: 2.5055	Reactive groups: 0

Topological Properties
Globularity: 0.0505765	Sterimol/B1: 2.54627	Sterimol/B2: 3.82986	Sterimol/B3: 3.86711
Sterimol/B4: 5.77133	Sterimol/L: 14.1254

Surface and Volume Properties
Accessible surface: 472.408	Positive charged surface: 330.132	Negative charged surface: 138.077	Volume: 255.75
Hydrophobic surface: 363.24	Hydrophilic surface: 109.168

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.