MMsINC Database Search


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

MMsINC code: MMs01766548

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1ccccc1C)c1cc(C)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C27H26N2O2/c1-17-9-12-25-21(13-17)15-22(26(30)28-25)16-29(23-11-10-18(2)20(4)14-23)27(31)24-8-6-5-7-19(24)3/h5-15H,16H2,1-4H3,(H,28,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.482 kcal/mol

Physical Properties
Molecular Weight: 410.517 g/mol	logS: -7.7788	SlogP: 5.60278	Reactive groups: 0

Topological Properties
Globularity: 0.120853	Sterimol/B1: 4.0696	Sterimol/B2: 4.49508	Sterimol/B3: 5.2384
Sterimol/B4: 5.92194	Sterimol/L: 16.993

Surface and Volume Properties
Accessible surface: 674.007	Positive charged surface: 424.113	Negative charged surface: 249.894	Volume: 413.875
Hydrophobic surface: 598.493	Hydrophilic surface: 75.514

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.