MMsINC Database Search


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

MMsINC code: MMs00852452

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O(CC)c1ccc(cc1)C(=O)NCCn1c2c(cccc2)cc1

InChI:

InChI=1/C19H20N2O2/c1-2-23-17-9-7-16(8-10-17)19(22)20-12-14-21-13-11-15-5-3-4-6-18(15)21/h3-11,13H,2,12,14H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.383 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.88685	SlogP: 3.7364	Reactive groups: 0

Topological Properties
Globularity: 0.0539382	Sterimol/B1: 2.51642	Sterimol/B2: 4.57498	Sterimol/B3: 4.8751
Sterimol/B4: 5.64916	Sterimol/L: 19.6051

Surface and Volume Properties
Accessible surface: 602.204	Positive charged surface: 366.478	Negative charged surface: 229.896	Volume: 312.875
Hydrophobic surface: 511.629	Hydrophilic surface: 90.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.