MMsINC Database Search


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

MMsINC code: MMs01764715

Type: Neutral
Formula: C₂₇H₂₆N₂O₂

SMILES:

O=C1Nc2c(C=C1CN(C(=O)c1cc(ccc1)C)c1cc(C)c(cc1)C)cc(cc2)C

InChI:

InChI=1/C27H26N2O2/c1-17-6-5-7-21(12-17)27(31)29(24-10-9-19(3)20(4)14-24)16-23-15-22-13-18(2)8-11-25(22)28-26(23)30/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)=166.919 kcal/mol

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

Topological Properties
Globularity: 0.157563	Sterimol/B1: 2.54048	Sterimol/B2: 6.00615	Sterimol/B3: 7.12492
Sterimol/B4: 7.17839	Sterimol/L: 14.5782

Surface and Volume Properties
Accessible surface: 686.954	Positive charged surface: 423.45	Negative charged surface: 263.504	Volume: 409
Hydrophobic surface: 624.419	Hydrophilic surface: 62.535

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.