MMsINC Database Search


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MMsINC code: MMs00856800

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1nc2c(cccc2)c(c1)C(=O)Nc1ccc(cc1)C(=O)C

InChI:

InChI=1/C25H20N2O3/c1-16(28)17-10-12-19(13-11-17)26-25(29)22-15-24(18-6-5-7-20(14-18)30-2)27-23-9-4-3-8-21(22)23/h3-15H,1-2H3,(H,26,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.787 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.70124	SlogP: 5.3653	Reactive groups: 0

Topological Properties
Globularity: 0.0137542	Sterimol/B1: 2.4056	Sterimol/B2: 3.30199	Sterimol/B3: 3.43473
Sterimol/B4: 9.8388	Sterimol/L: 20.8189

Surface and Volume Properties
Accessible surface: 675.856	Positive charged surface: 389.739	Negative charged surface: 276.115	Volume: 380.75
Hydrophobic surface: 577.617	Hydrophilic surface: 98.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.