MMsINC Database Search


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MMsINC code: MMs02599701

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O1c2c(cccc2)/C(=N/c2ccc(cc2)CC)/C=C1c1ccccc1

InChI:

InChI=1/C23H19NO/c1-2-17-12-14-19(15-13-17)24-21-16-23(18-8-4-3-5-9-18)25-22-11-7-6-10-20(21)22/h3-16H,2H2,1H3/b24-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.787 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -7.45626	SlogP: 5.80327	Reactive groups: 0

Topological Properties
Globularity: 0.0325277	Sterimol/B1: 2.48968	Sterimol/B2: 3.91137	Sterimol/B3: 6.06543
Sterimol/B4: 7.9442	Sterimol/L: 15.9559

Surface and Volume Properties
Accessible surface: 598.874	Positive charged surface: 346.695	Negative charged surface: 252.179	Volume: 334.25
Hydrophobic surface: 563.826	Hydrophilic surface: 35.048

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.