MMsINC Database Search


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MMsINC code: MMs03874210

Type: Neutral
Formula: C₁₇H₁₇NO₂

SMILES:

O1CCOc2c1cc(NC\C=C/c1ccccc1)cc2

InChI:

InChI=1/C17H17NO2/c1-2-5-14(6-3-1)7-4-10-18-15-8-9-16-17(13-15)20-12-11-19-16/h1-9,13,18H,10-12H2/b7-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0519 kcal/mol

Physical Properties
Molecular Weight: 267.328 g/mol	logS: -3.70466	SlogP: 3.5831	Reactive groups: 0

Topological Properties
Globularity: 0.0686042	Sterimol/B1: 2.53466	Sterimol/B2: 3.31306	Sterimol/B3: 3.76237
Sterimol/B4: 7.01372	Sterimol/L: 14.9904

Surface and Volume Properties
Accessible surface: 520.238	Positive charged surface: 345.05	Negative charged surface: 175.188	Volume: 269.5
Hydrophobic surface: 467.826	Hydrophilic surface: 52.412

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.