MMsINC Database Search


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

MMsINC code: MMs01111376

Type: Neutral
Formula: C₂₅H₂₀N₂O₃

SMILES:

O(C(=O)c1ccc(cc1)-c1nc2c(nc1)cccc2)CC(=O)c1cc(ccc1C)C

InChI:

InChI=1/C25H20N2O3/c1-16-7-8-17(2)20(13-16)24(28)15-30-25(29)19-11-9-18(10-12-19)23-14-26-21-5-3-4-6-22(21)27-23/h3-14H,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.457 kcal/mol

Physical Properties
Molecular Weight: 396.446 g/mol	logS: -6.50808	SlogP: 4.95334	Reactive groups: 0

Topological Properties
Globularity: 0.00268515	Sterimol/B1: 2.15009	Sterimol/B2: 2.2612	Sterimol/B3: 2.56193
Sterimol/B4: 7.4771	Sterimol/L: 22.9805

Surface and Volume Properties
Accessible surface: 690.833	Positive charged surface: 398.87	Negative charged surface: 286.68	Volume: 385.625
Hydrophobic surface: 587.292	Hydrophilic surface: 103.541

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.