MMsINC Database Search


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MMsINC code: MMs00668784

Type: Neutral
Formula: C₂₅H₂₁NO₃

SMILES:

O(Cc1cc(ccc1)C(=O)Nc1ccc(OC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H21NO3/c1-28-23-13-10-22(11-14-23)26-25(27)21-8-4-5-18(15-21)17-29-24-12-9-19-6-2-3-7-20(19)16-24/h2-16H,17H2,1H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.114 kcal/mol

Physical Properties
Molecular Weight: 383.447 g/mol	logS: -7.10141	SlogP: 5.9461	Reactive groups: 0

Topological Properties
Globularity: 0.032951	Sterimol/B1: 1.99989	Sterimol/B2: 3.80094	Sterimol/B3: 4.18582
Sterimol/B4: 9.39766	Sterimol/L: 21.5342

Surface and Volume Properties
Accessible surface: 694.552	Positive charged surface: 406.554	Negative charged surface: 277.274	Volume: 378.875
Hydrophobic surface: 638.455	Hydrophilic surface: 56.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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.