MMsINC Database Search


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

MMsINC code: MMs00188444

Type: Neutral
Formula: C₂₇H₁₉NO₃

SMILES:

O=C1N(C(=O)c2c3c1ccc(c3ccc2)C(=O)c1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C27H19NO3/c1-16-11-12-19(15-17(16)2)28-26(30)22-10-6-9-20-21(13-14-23(24(20)22)27(28)31)25(29)18-7-4-3-5-8-18/h3-15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.876 kcal/mol

Physical Properties
Molecular Weight: 405.453 g/mol	logS: -8.65712	SlogP: 5.48824	Reactive groups: 0

Topological Properties
Globularity: 0.0753666	Sterimol/B1: 3.22004	Sterimol/B2: 4.55782	Sterimol/B3: 4.89368
Sterimol/B4: 5.10969	Sterimol/L: 19.6619

Surface and Volume Properties
Accessible surface: 663.799	Positive charged surface: 349.615	Negative charged surface: 307.352	Volume: 386
Hydrophobic surface: 573.715	Hydrophilic surface: 90.084

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.