MMsINC Database Search


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

MMsINC code: MMs02755394

Type: Neutral
Formula: C₂₅H₂₆N₂O₂

SMILES:

O=C(Nc1cc(ccc1)C)c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1

InChI:

InChI=1/C25H26N2O2/c1-17-7-5-9-21(15-17)26-24(29)19-8-6-10-22(16-19)27-23(28)18-11-13-20(14-12-18)25(2,3)4/h5-16H,1-4H3,(H,26,29)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.189 kcal/mol

Physical Properties
Molecular Weight: 386.495 g/mol	logS: -7.81836	SlogP: 5.79712	Reactive groups: 0

Topological Properties
Globularity: 0.0242699	Sterimol/B1: 2.45599	Sterimol/B2: 3.51635	Sterimol/B3: 4.5987
Sterimol/B4: 7.25851	Sterimol/L: 22.0409

Surface and Volume Properties
Accessible surface: 702.9	Positive charged surface: 411.039	Negative charged surface: 291.861	Volume: 394.5
Hydrophobic surface: 578.187	Hydrophilic surface: 124.713

Pharmacophoric Properties
Hydrogen bond donors: 2	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.