MMsINC Database Search


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

MMsINC code: MMs01366826

Type: Neutral
Formula: C₂₃H₁₄N₂O₃

SMILES:

O=C1NC(=O)c2c1c(NC(=O)c1c3c(cc4c1cccc4)cccc3)ccc2

InChI:

InChI=1/C23H14N2O3/c26-21-17-10-5-11-18(20(17)23(28)25-21)24-22(27)19-15-8-3-1-6-13(15)12-14-7-2-4-9-16(14)19/h1-12H,(H,24,27)(H,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.589 kcal/mol

Physical Properties
Molecular Weight: 366.376 g/mol	logS: -7.76647	SlogP: 4.1289	Reactive groups: 0

Topological Properties
Globularity: 0.0963517	Sterimol/B1: 2.50595	Sterimol/B2: 3.26359	Sterimol/B3: 4.54685
Sterimol/B4: 9.78271	Sterimol/L: 15.42

Surface and Volume Properties
Accessible surface: 593.71	Positive charged surface: 290.001	Negative charged surface: 282.705	Volume: 333
Hydrophobic surface: 438.631	Hydrophilic surface: 155.079

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.