MMsINC Database Search


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

MMsINC code: MMs01419885

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)N)C

InChI:

InChI=1/C12H16N2O3/c1-8(11(13)15)17-12(16)9-4-6-10(7-5-9)14(2)3/h4-8H,1-3H3,(H2,13,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2973 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -2.29979	SlogP: 0.7832	Reactive groups: 0

Topological Properties
Globularity: 0.0380577	Sterimol/B1: 2.11942	Sterimol/B2: 3.59204	Sterimol/B3: 4.1609
Sterimol/B4: 4.26422	Sterimol/L: 15.2219

Surface and Volume Properties
Accessible surface: 477.482	Positive charged surface: 331.402	Negative charged surface: 146.08	Volume: 232.375
Hydrophobic surface: 321.307	Hydrophilic surface: 156.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.