MMsINC Database Search


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

MMsINC code: MMs03082302

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C17H24N2O3/c1-12(2)9-16(18-13(3)21)17(22)19-15(11-20)10-14-7-5-4-6-8-14/h4-8,11-12,15-16H,9-10H2,1-3H3,(H,18,21)(H,19,22)/t15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9894 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.36438	SlogP: 1.46357	Reactive groups: 1

Topological Properties
Globularity: 0.258065	Sterimol/B1: 2.26822	Sterimol/B2: 3.66012	Sterimol/B3: 6.75639
Sterimol/B4: 8.07554	Sterimol/L: 14.0001

Surface and Volume Properties
Accessible surface: 575.454	Positive charged surface: 368.081	Negative charged surface: 207.374	Volume: 310.75
Hydrophobic surface: 431.172	Hydrophilic surface: 144.282

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.