MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02918338

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

OC(=O)c1ccc(NC(=O)c2c3c(nc(-c4ccc(cc4)C)c2C)cccc3)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.927 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.94238	SlogP: 5.46914	Reactive groups: 0

Topological Properties
Globularity: 0.0407241	Sterimol/B1: 2.50814	Sterimol/B2: 3.31123	Sterimol/B3: 3.66068
Sterimol/B4: 10.6709	Sterimol/L: 18.891

Surface and Volume Properties
Accessible surface: 673.895	Positive charged surface: 365.379	Negative charged surface: 300.227	Volume: 380.125
Hydrophobic surface: 524.888	Hydrophilic surface: 149.007

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs02918339
PUBCHEM-ZINC02760320