MMsINC Database Search


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

MMsINC code: MMs03082299

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8587 kcal/mol

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

Topological Properties
Globularity: 0.257129	Sterimol/B1: 2.7538	Sterimol/B2: 4.99507	Sterimol/B3: 5.42392
Sterimol/B4: 7.4819	Sterimol/L: 13.9908

Surface and Volume Properties
Accessible surface: 573.411	Positive charged surface: 368.839	Negative charged surface: 204.571	Volume: 311.625
Hydrophobic surface: 431.94	Hydrophilic surface: 141.471

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.