MMsINC Database Search


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MMsINC code: MMs00719518

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OCCNC(=O)CC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C17H19NO2/c19-12-11-18-17(20)13-16(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,19H,11-13H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2887 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -2.91432	SlogP: 2.3171	Reactive groups: 0

Topological Properties
Globularity: 0.152473	Sterimol/B1: 2.51904	Sterimol/B2: 3.48629	Sterimol/B3: 4.36371
Sterimol/B4: 8.19015	Sterimol/L: 14.5129

Surface and Volume Properties
Accessible surface: 535.216	Positive charged surface: 352.683	Negative charged surface: 182.532	Volume: 275.375
Hydrophobic surface: 453.238	Hydrophilic surface: 81.978

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.