MMsINC Database Search


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MMsINC code: MMs01147077

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)c1cc(OC)ccc1

InChI:

InChI=1/C25H22N2O3/c1-29-20-7-3-5-17(13-20)22-10-9-19(24-16-26-12-11-23(22)24)15-27-25(28)18-6-4-8-21(14-18)30-2/h3-14,16H,15H2,1-2H3,(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.921 kcal/mol

Physical Properties
Molecular Weight: 398.462 g/mol	logS: -6.44579	SlogP: 5.1154	Reactive groups: 0

Topological Properties
Globularity: 0.0636268	Sterimol/B1: 2.34472	Sterimol/B2: 4.13352	Sterimol/B3: 4.97777
Sterimol/B4: 6.59203	Sterimol/L: 22.5662

Surface and Volume Properties
Accessible surface: 690.672	Positive charged surface: 461.691	Negative charged surface: 216.434	Volume: 388.75
Hydrophobic surface: 610.241	Hydrophilic surface: 80.431

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.