MMsINC Database Search


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

MMsINC code: MMs02199814

Type: Neutral
Formula: C₂₇H₂₂N₂O₂

SMILES:

o1c2c(nc1-c1cc(\N=C\c3c4c(ccc3O)cccc4)c(cc1)C)cc(cc2C)C

InChI:

InChI=1/C27H22N2O2/c1-16-12-18(3)26-24(13-16)29-27(31-26)20-9-8-17(2)23(14-20)28-15-22-21-7-5-4-6-19(21)10-11-25(22)30/h4-15,30H,1-3H3/b28-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.329 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -8.93608	SlogP: 7.02946	Reactive groups: 0

Topological Properties
Globularity: 0.0463232	Sterimol/B1: 2.23437	Sterimol/B2: 3.53769	Sterimol/B3: 4.23081
Sterimol/B4: 10.5112	Sterimol/L: 18.1215

Surface and Volume Properties
Accessible surface: 712.41	Positive charged surface: 427.334	Negative charged surface: 274.235	Volume: 403
Hydrophobic surface: 636.787	Hydrophilic surface: 75.623

Pharmacophoric Properties
Hydrogen bond donors: 1	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.