MMsINC Database Search


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MMsINC code: MMs00628542

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

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

InChI:

InChI=1/C17H19NO2/c1-12(2)13-7-9-14(10-8-13)17(19)18-15-5-4-6-16(11-15)20-3/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)=81.0671 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.90961	SlogP: 4.0709	Reactive groups: 0

Topological Properties
Globularity: 0.0321238	Sterimol/B1: 2.04459	Sterimol/B2: 3.59926	Sterimol/B3: 4.7181
Sterimol/B4: 4.7912	Sterimol/L: 17.1453

Surface and Volume Properties
Accessible surface: 543.588	Positive charged surface: 354.195	Negative charged surface: 189.393	Volume: 276.5
Hydrophobic surface: 455.259	Hydrophilic surface: 88.329

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.