MMsINC Database Search


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MMsINC code: MMs01925505

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O1c2c(C=C(c3cc(ccc3)C(=O)Nc3ccc(cc3)C(C)C)C1=O)cccc2

InChI:

InChI=1/C25H21NO3/c1-16(2)17-10-12-21(13-11-17)26-24(27)20-8-5-7-18(14-20)22-15-19-6-3-4-9-23(19)29-25(22)28/h3-16H,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.689 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -8.02284	SlogP: 5.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0360464	Sterimol/B1: 2.90925	Sterimol/B2: 3.56369	Sterimol/B3: 5.15788
Sterimol/B4: 6.34532	Sterimol/L: 21.3112

Surface and Volume Properties
Accessible surface: 679.835	Positive charged surface: 386.304	Negative charged surface: 293.53	Volume: 376.875
Hydrophobic surface: 547.492	Hydrophilic surface: 132.343

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

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Ions/Tautomers related molecules: no related molecules available.