MMsINC Database Search


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MMsINC code: MMs02371494

Type: Neutral
Formula: C₁₅H₁₉NO

SMILES:

Oc1c2c(ccc1CN(CC)CC)cccc2

InChI:

InChI=1/C15H19NO/c1-3-16(4-2)11-13-10-9-12-7-5-6-8-14(12)15(13)17/h5-10,17H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2461 kcal/mol

Physical Properties
Molecular Weight: 229.323 g/mol	logS: -3.42668	SlogP: 3.6536	Reactive groups: 0

Topological Properties
Globularity: 0.13105	Sterimol/B1: 2.1736	Sterimol/B2: 2.62508	Sterimol/B3: 5.26152
Sterimol/B4: 5.56226	Sterimol/L: 13.0887

Surface and Volume Properties
Accessible surface: 466.998	Positive charged surface: 304.007	Negative charged surface: 150.919	Volume: 248.375
Hydrophobic surface: 391.064	Hydrophilic surface: 75.934

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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

MMs02371495
NCID-ZINC01849777