MMsINC Database Search


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MMsINC code: MMs00837753

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C2CC2)cc1

InChI:

InChI=1/C17H17NO2/c19-17(14-6-7-14)18-15-8-10-16(11-9-15)20-12-13-4-2-1-3-5-13/h1-5,8-11,14H,6-7,12H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.16 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.71411	SlogP: 3.8805	Reactive groups: 0

Topological Properties
Globularity: 0.0430431	Sterimol/B1: 2.80676	Sterimol/B2: 3.1356	Sterimol/B3: 3.42086
Sterimol/B4: 4.36187	Sterimol/L: 18.6145

Surface and Volume Properties
Accessible surface: 548.464	Positive charged surface: 321.424	Negative charged surface: 227.041	Volume: 273.5
Hydrophobic surface: 455.467	Hydrophilic surface: 92.997

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.