MMsINC Database Search


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MMsINC code: MMs03156269

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1N=C(\C(=C/c2ccc(OCc3cc(ccc3)C)cc2)\C1=O)c1ccccc1

InChI:

InChI=1/C24H19NO3/c1-17-6-5-7-19(14-17)16-27-21-12-10-18(11-13-21)15-22-23(25-28-24(22)26)20-8-3-2-4-9-20/h2-15H,16H2,1H3/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=171.631 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -7.34921	SlogP: 5.18492	Reactive groups: 0

Topological Properties
Globularity: 0.0642802	Sterimol/B1: 2.23665	Sterimol/B2: 3.48565	Sterimol/B3: 4.81693
Sterimol/B4: 6.39969	Sterimol/L: 17.675

Surface and Volume Properties
Accessible surface: 605.728	Positive charged surface: 331.581	Negative charged surface: 274.146	Volume: 358.5
Hydrophobic surface: 511.582	Hydrophilic surface: 94.146

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.