MMsINC Database Search


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MMsINC code: MMs00787298

Type: Neutral
Formula: C₂₅H₁₉NO₃

SMILES:

o1c2c(nc1/C(=C\c1ccc(OCC=C)cc1)/C(=O)c1ccccc1)cccc2

InChI:

InChI=1/C25H19NO3/c1-2-16-28-20-14-12-18(13-15-20)17-21(24(27)19-8-4-3-5-9-19)25-26-22-10-6-7-11-23(22)29-25/h2-15,17H,1,16H2/b21-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.785 kcal/mol

Physical Properties
Molecular Weight: 381.431 g/mol	logS: -6.74944	SlogP: 5.8161	Reactive groups: 1

Topological Properties
Globularity: 0.083444	Sterimol/B1: 3.88191	Sterimol/B2: 4.0206	Sterimol/B3: 4.44539
Sterimol/B4: 8.12315	Sterimol/L: 19.2903

Surface and Volume Properties
Accessible surface: 672.252	Positive charged surface: 359.852	Negative charged surface: 312.4	Volume: 376.5
Hydrophobic surface: 556.516	Hydrophilic surface: 115.736

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.