MMsINC Database Search


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MMsINC code: MMs03377644

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

OC(=O)CCc1cc(ccc1)-c1ccccc1CCN

InChI:

InChI=1/C17H19NO2/c18-11-10-14-5-1-2-7-16(14)15-6-3-4-13(12-15)8-9-17(19)20/h1-7,12H,8-11,18H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2151 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.45044	SlogP: 2.87194	Reactive groups: 0

Topological Properties
Globularity: 0.125252	Sterimol/B1: 3.10819	Sterimol/B2: 3.38342	Sterimol/B3: 4.48519
Sterimol/B4: 7.71317	Sterimol/L: 14.7063

Surface and Volume Properties
Accessible surface: 524.674	Positive charged surface: 334.736	Negative charged surface: 187.431	Volume: 277.25
Hydrophobic surface: 361.033	Hydrophilic surface: 163.641

Pharmacophoric Properties
Hydrogen bond donors: 3	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.