MMsINC Database Search


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MMsINC code: MMs02580470

Type: Neutral
Formula: C₂₄H₁₉NO₃

SMILES:

O1c2c(cc(cc2)C)/C(=N\C(C(O)=O)c2ccccc2)/C=C1c1ccccc1

InChI:

InChI=1/C24H19NO3/c1-16-12-13-21-19(14-16)20(15-22(28-21)17-8-4-2-5-9-17)25-23(24(26)27)18-10-6-3-7-11-18/h2-15,23H,1H3,(H,26,27)/b25-20+/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.872 kcal/mol

Physical Properties
Molecular Weight: 369.42 g/mol	logS: -6.88092	SlogP: 5.13902	Reactive groups: 0

Topological Properties
Globularity: 0.13741	Sterimol/B1: 2.26658	Sterimol/B2: 4.2405	Sterimol/B3: 4.79866
Sterimol/B4: 11.5868	Sterimol/L: 15.0176

Surface and Volume Properties
Accessible surface: 648.5	Positive charged surface: 354.193	Negative charged surface: 294.307	Volume: 362.875
Hydrophobic surface: 558.404	Hydrophilic surface: 90.096

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02580471
OTAVA-ZINC02887193