MMsINC Database Search


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MMsINC code: MMs00775866

Type: Tautomer
Formula: C₁₇H₁₇NO₂

SMILES:

Oc1cc(C)c(N\C(=C\C(=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/h3-11,18-19H,1-2H3/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.978 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.65784	SlogP: 3.89922	Reactive groups: 1

Topological Properties
Globularity: 0.0995917	Sterimol/B1: 2.27161	Sterimol/B2: 2.31874	Sterimol/B3: 5.46746
Sterimol/B4: 6.85249	Sterimol/L: 15.8999

Surface and Volume Properties
Accessible surface: 520.267	Positive charged surface: 301.181	Negative charged surface: 219.086	Volume: 272
Hydrophobic surface: 442.526	Hydrophilic surface: 77.741

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

search links for this molecule:

Parent related molecule:

MMs00775865
CHEMBRIDGE-ZINC04674119