MMsINC Database Search


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MMsINC code: MMs02990595

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(=O)\C=C\c2ccccc2)c(c1)C

InChI:

InChI=1/C17H17NO2/c1-12-10-15(19)11-13(2)17(12)18-16(20)9-8-14-6-4-3-5-7-14/h3-11,19H,1-2H3,(H,18,20)/b9-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8408 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.81968	SlogP: 3.66094	Reactive groups: 0

Topological Properties
Globularity: 0.0650482	Sterimol/B1: 2.03441	Sterimol/B2: 3.59865	Sterimol/B3: 3.7229
Sterimol/B4: 7.04079	Sterimol/L: 17.062

Surface and Volume Properties
Accessible surface: 529.804	Positive charged surface: 297.833	Negative charged surface: 231.97	Volume: 272.375
Hydrophobic surface: 443.717	Hydrophilic surface: 86.087

Pharmacophoric Properties
Hydrogen bond donors: 2	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.