MMsINC Database Search


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MMsINC code: MMs01287002

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C17H19NO2/c1-20-16-9-7-15(8-10-16)13-17(19)18-12-11-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3649 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.47223	SlogP: 2.59654	Reactive groups: 0

Topological Properties
Globularity: 0.0598316	Sterimol/B1: 2.46683	Sterimol/B2: 3.36801	Sterimol/B3: 4.07155
Sterimol/B4: 5.63546	Sterimol/L: 18.3141

Surface and Volume Properties
Accessible surface: 559.596	Positive charged surface: 374.514	Negative charged surface: 185.082	Volume: 280
Hydrophobic surface: 503.463	Hydrophilic surface: 56.133

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: no related molecules available.