MMsINC Database Search


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MMsINC code: MMs02818692

Type: Neutral
Formula: C₁₉H₁₇NO₂

SMILES:

O(C)c1ccc(OC)cc1\C=C\c1c2c(ncc1)cccc2

InChI:

InChI=1/C19H17NO2/c1-21-16-9-10-19(22-2)15(13-16)8-7-14-11-12-20-18-6-4-3-5-17(14)18/h3-13H,1-2H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.385 kcal/mol

Physical Properties
Molecular Weight: 291.35 g/mol	logS: -4.63491	SlogP: 4.4224	Reactive groups: 0

Topological Properties
Globularity: 0.00539397	Sterimol/B1: 2.37363	Sterimol/B2: 2.38388	Sterimol/B3: 2.57538
Sterimol/B4: 9.27203	Sterimol/L: 14.9043

Surface and Volume Properties
Accessible surface: 559.047	Positive charged surface: 372.705	Negative charged surface: 180.645	Volume: 293.875
Hydrophobic surface: 523.722	Hydrophilic surface: 35.325

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.