MMsINC Database Search


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

MMsINC code: MMs02381096

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O=C/1Nc2c(cccc2)\C\1=C\c1[nH]c(C)c(CCC(O)=O)c1C

InChI:

InChI=1/C18H18N2O3/c1-10-12(7-8-17(21)22)11(2)19-16(10)9-14-13-5-3-4-6-15(13)20-18(14)23/h3-6,9,19H,7-8H2,1-2H3,(H,20,23)(H,21,22)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8725 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -2.97547	SlogP: 3.14141	Reactive groups: 0

Topological Properties
Globularity: 0.0332953	Sterimol/B1: 2.11911	Sterimol/B2: 2.56049	Sterimol/B3: 3.86643
Sterimol/B4: 7.11874	Sterimol/L: 18.0726

Surface and Volume Properties
Accessible surface: 554.058	Positive charged surface: 332.268	Negative charged surface: 221.79	Volume: 297.625
Hydrophobic surface: 379.56	Hydrophilic surface: 174.498

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs02381097
NCID-ZINC03834032