MMsINC Database Search


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

MMsINC code: MMs01159171

Type: Neutral
Formula: C₂₂H₂₆N₂O₃

SMILES:

O1CC(=O)N(c2c1cc(cc2)C)Cc1cc(ccc1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C22H26N2O3/c1-14(2)16(4)23-22(26)18-7-5-6-17(11-18)12-24-19-9-8-15(3)10-20(19)27-13-21(24)25/h5-11,14,16H,12-13H2,1-4H3,(H,23,26)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0191 kcal/mol

Physical Properties
Molecular Weight: 366.461 g/mol	logS: -5.12611	SlogP: 3.96132	Reactive groups: 0

Topological Properties
Globularity: 0.0721048	Sterimol/B1: 1.97434	Sterimol/B2: 3.66636	Sterimol/B3: 3.81443
Sterimol/B4: 10.066	Sterimol/L: 16.7315

Surface and Volume Properties
Accessible surface: 650.872	Positive charged surface: 415.723	Negative charged surface: 235.148	Volume: 368
Hydrophobic surface: 510.989	Hydrophilic surface: 139.883

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.