MMsINC Database Search


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MMsINC code: MMs02707955

Type: Neutral
Formula: C₂₂H₁₇NO₂

SMILES:

O(C)c1ccccc1\C=C/1\c2c(N(C\1=O)c1ccccc1)cccc2

InChI:

InChI=1/C22H17NO2/c1-25-21-14-8-5-9-16(21)15-19-18-12-6-7-13-20(18)23(22(19)24)17-10-3-2-4-11-17/h2-15H,1H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.439 kcal/mol

Physical Properties
Molecular Weight: 327.383 g/mol	logS: -5.76093	SlogP: 4.9141	Reactive groups: 0

Topological Properties
Globularity: 0.0991181	Sterimol/B1: 2.48547	Sterimol/B2: 5.07673	Sterimol/B3: 5.84723
Sterimol/B4: 5.86889	Sterimol/L: 14.7041

Surface and Volume Properties
Accessible surface: 581.694	Positive charged surface: 351.992	Negative charged surface: 229.702	Volume: 324.875
Hydrophobic surface: 558.535	Hydrophilic surface: 23.159

Pharmacophoric Properties
Hydrogen bond donors: 0	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.