MMsINC Database Search


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MMsINC code: MMs00803815

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(C(C)C)c1cc(NC(=O)c2ccc(cc2)C)ccc1

InChI:

InChI=1/C17H19NO2/c1-12(2)20-16-6-4-5-15(11-16)18-17(19)14-9-7-13(3)8-10-14/h4-12H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2859 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.53359	SlogP: 4.03452	Reactive groups: 0

Topological Properties
Globularity: 0.0261588	Sterimol/B1: 3.12661	Sterimol/B2: 3.1732	Sterimol/B3: 3.68626
Sterimol/B4: 5.50557	Sterimol/L: 17.2228

Surface and Volume Properties
Accessible surface: 539.03	Positive charged surface: 326.241	Negative charged surface: 212.789	Volume: 279.25
Hydrophobic surface: 455.567	Hydrophilic surface: 83.463

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.