MMsINC Database Search


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MMsINC code: MMs00084394

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

o1cccc1C(=O)NCC1(CCCC1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.8676 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.44389	SlogP: 3.5214	Reactive groups: 0

Topological Properties
Globularity: 0.155842	Sterimol/B1: 2.56274	Sterimol/B2: 3.41205	Sterimol/B3: 3.90273
Sterimol/B4: 8.4378	Sterimol/L: 13.6382

Surface and Volume Properties
Accessible surface: 506.863	Positive charged surface: 297.385	Negative charged surface: 209.478	Volume: 276
Hydrophobic surface: 464.51	Hydrophilic surface: 42.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.