MMsINC Database Search


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

MMsINC code: MMs00884914

Type: Neutral
Formula: C₁₉H₂₂N₂O₃

SMILES:

OC(CNC(CC)C(O)=O)Cn1c2c(c3c1cccc3)cccc2

InChI:

InChI=1/C19H22N2O3/c1-2-16(19(23)24)20-11-13(22)12-21-17-9-5-3-7-14(17)15-8-4-6-10-18(15)21/h3-10,13,16,20,22H,2,11-12H2,1H3,(H,23,24)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9691 kcal/mol

Physical Properties
Molecular Weight: 326.396 g/mol	logS: -3.50469	SlogP: 2.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0496708	Sterimol/B1: 2.46383	Sterimol/B2: 3.9705	Sterimol/B3: 4.26582
Sterimol/B4: 7.87719	Sterimol/L: 15.0419

Surface and Volume Properties
Accessible surface: 589.097	Positive charged surface: 348.851	Negative charged surface: 228.886	Volume: 322.875
Hydrophobic surface: 449.665	Hydrophilic surface: 139.432

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