MMsINC Database Search


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

MMsINC code: MMs02425619

Type: Neutral
Formula: C₁₂H₁₆N₂O₃

SMILES:

O(C)c1cc2c(cc1OC)CCNC2C(=O)N

InChI:

InChI=1/C12H16N2O3/c1-16-9-5-7-3-4-14-11(12(13)15)8(7)6-10(9)17-2/h5-6,11,14H,3-4H2,1-2H3,(H2,13,15)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8058 kcal/mol

Physical Properties
Molecular Weight: 236.271 g/mol	logS: -1.68857	SlogP: 0.47137	Reactive groups: 0

Topological Properties
Globularity: 0.0714315	Sterimol/B1: 3.17775	Sterimol/B2: 3.33926	Sterimol/B3: 4.34006
Sterimol/B4: 6.87492	Sterimol/L: 11.7389

Surface and Volume Properties
Accessible surface: 442.592	Positive charged surface: 352.387	Negative charged surface: 90.2053	Volume: 221.625
Hydrophobic surface: 312.483	Hydrophilic surface: 130.109

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.