MMsINC Database Search


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MMsINC code: MMs02290599

Type: Neutral
Formula: C₂₁H₁₇NO₂

SMILES:

O(C)c1cc(ccc1OC)/C(=C\c1c2c(ccc1)cccc2)/C#N

InChI:

InChI=1/C21H17NO2/c1-23-20-11-10-16(13-21(20)24-2)18(14-22)12-17-8-5-7-15-6-3-4-9-19(15)17/h3-13H,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.987 kcal/mol

Physical Properties
Molecular Weight: 315.372 g/mol	logS: -5.99776	SlogP: 4.92118	Reactive groups: 0

Topological Properties
Globularity: 0.141414	Sterimol/B1: 2.40843	Sterimol/B2: 3.28232	Sterimol/B3: 5.75491
Sterimol/B4: 6.8248	Sterimol/L: 16.7811

Surface and Volume Properties
Accessible surface: 593.958	Positive charged surface: 370.36	Negative charged surface: 211.85	Volume: 316.25
Hydrophobic surface: 520.423	Hydrophilic surface: 73.535

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.