MMsINC Database Search


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

MMsINC code: MMs00739227

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O=C(NC(=O)NC(Cc1ccccc1)C)CC(C)C

InChI:

InChI=1/C15H22N2O2/c1-11(2)9-14(18)17-15(19)16-12(3)10-13-7-5-4-6-8-13/h4-8,11-12H,9-10H2,1-3H3,(H2,16,17,18,19)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8552 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -3.38779	SlogP: 2.48947	Reactive groups: 0

Topological Properties
Globularity: 0.0882345	Sterimol/B1: 2.97692	Sterimol/B2: 4.07554	Sterimol/B3: 5.34666
Sterimol/B4: 5.51189	Sterimol/L: 14.6742

Surface and Volume Properties
Accessible surface: 537.526	Positive charged surface: 357.073	Negative charged surface: 180.454	Volume: 275.75
Hydrophobic surface: 403.743	Hydrophilic surface: 133.783

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.