MMsINC Database Search


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

MMsINC code: MMs00153632

Type: Neutral
Formula: C₂₁H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C21H26N2O3/c1-14(2)19(20(24)22-18-11-10-15(3)16(4)12-18)23-21(25)26-13-17-8-6-5-7-9-17/h5-12,14,19H,13H2,1-4H3,(H,22,24)(H,23,25)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4011 kcal/mol

Physical Properties
Molecular Weight: 354.45 g/mol	logS: -5.28285	SlogP: 4.45934	Reactive groups: 0

Topological Properties
Globularity: 0.0323844	Sterimol/B1: 2.54788	Sterimol/B2: 2.9472	Sterimol/B3: 3.93719
Sterimol/B4: 8.18143	Sterimol/L: 19.6597

Surface and Volume Properties
Accessible surface: 660.471	Positive charged surface: 411.399	Negative charged surface: 249.072	Volume: 361.25
Hydrophobic surface: 542.954	Hydrophilic surface: 117.517

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.