MMsINC Database Search


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MMsINC code: MMs02933073

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc(C)c(NC(CC(=O)c2ccccc2)=C)cc1

InChI:

InChI=1/C17H17NO2/c1-12-10-15(19)8-9-16(12)18-13(2)11-17(20)14-6-4-3-5-7-14/h3-10,18-19H,2,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4862 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.52281	SlogP: 3.89922	Reactive groups: 1

Topological Properties
Globularity: 0.173927	Sterimol/B1: 2.34193	Sterimol/B2: 3.06734	Sterimol/B3: 6.31558
Sterimol/B4: 6.32764	Sterimol/L: 14.2291

Surface and Volume Properties
Accessible surface: 525.709	Positive charged surface: 301.617	Negative charged surface: 224.092	Volume: 270.125
Hydrophobic surface: 408.812	Hydrophilic surface: 116.897

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.