MMsINC Database Search


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MMsINC code: MMs00089946

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(CCn1c2c(nc1CO)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C17H18N2O2/c1-13-6-8-14(9-7-13)21-11-10-19-16-5-3-2-4-15(16)18-17(19)12-20/h2-9,20H,10-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3476 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.62007	SlogP: 3.44882	Reactive groups: 0

Topological Properties
Globularity: 0.0944097	Sterimol/B1: 2.63828	Sterimol/B2: 4.38179	Sterimol/B3: 5.1325
Sterimol/B4: 6.1601	Sterimol/L: 15.8599

Surface and Volume Properties
Accessible surface: 550.132	Positive charged surface: 342.237	Negative charged surface: 207.895	Volume: 283
Hydrophobic surface: 461.407	Hydrophilic surface: 88.725

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.