MMsINC Database Search


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

MMsINC code: MMs00126771

Type: Neutral
Formula: C₁₇H₁₈N₂O₃

SMILES:

Oc1c(cccc1C)C(=O)NNC(=O)CCc1ccccc1

InChI:

InChI=1/C17H18N2O3/c1-12-6-5-9-14(16(12)21)17(22)19-18-15(20)11-10-13-7-3-2-4-8-13/h2-9,21H,10-11H2,1H3,(H,18,20)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.3048 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -3.32531	SlogP: 2.09439	Reactive groups: 0

Topological Properties
Globularity: 0.0278946	Sterimol/B1: 2.80648	Sterimol/B2: 3.52682	Sterimol/B3: 3.75505
Sterimol/B4: 5.62813	Sterimol/L: 19.536

Surface and Volume Properties
Accessible surface: 571.042	Positive charged surface: 339.12	Negative charged surface: 231.923	Volume: 290.25
Hydrophobic surface: 440.458	Hydrophilic surface: 130.584

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.