MMsINC Database Search


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MMsINC code: MMs01174141

Type: Neutral
Formula: C₂₅H₂₂N₂O₃

SMILES:

O(C)c1cc(ccc1)-c1c2c(cncc2)c(cc1)CNC(=O)c1ccc(OC)cc1

InChI:

InChI=1/C25H22N2O3/c1-29-20-9-6-17(7-10-20)25(28)27-15-19-8-11-22(23-12-13-26-16-24(19)23)18-4-3-5-21(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)=122.292 kcal/mol

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

Topological Properties
Globularity: 0.0725371	Sterimol/B1: 2.10002	Sterimol/B2: 3.20574	Sterimol/B3: 6.30228
Sterimol/B4: 8.05892	Sterimol/L: 20.561

Surface and Volume Properties
Accessible surface: 691.863	Positive charged surface: 460.634	Negative charged surface: 217.674	Volume: 388.875
Hydrophobic surface: 612.22	Hydrophilic surface: 79.643

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.