MMsINC Database Search


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MMsINC code: MMs00439488

Type: Neutral
Formula: C₁₅H₁₈N₂O₂

SMILES:

O(CC(O)CNc1nccc(c1)C)c1ccccc1

InChI:

InChI=1/C15H18N2O2/c1-12-7-8-16-15(9-12)17-10-13(18)11-19-14-5-3-2-4-6-14/h2-9,13,18H,10-11H2,1H3,(H,16,17)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5135 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -2.35056	SlogP: 2.24182	Reactive groups: 0

Topological Properties
Globularity: 0.0168487	Sterimol/B1: 2.03604	Sterimol/B2: 2.48101	Sterimol/B3: 3.25632
Sterimol/B4: 6.24188	Sterimol/L: 17.2024

Surface and Volume Properties
Accessible surface: 533.521	Positive charged surface: 351.23	Negative charged surface: 182.291	Volume: 261.875
Hydrophobic surface: 440.56	Hydrophilic surface: 92.961

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.