MMsINC Database Search


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

MMsINC code: MMs00591299

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O=C(Nc1ccc(cc1)C)CCCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H22N2O2/c1-14-6-10-16(11-7-14)20-18(22)4-3-5-19(23)21-17-12-8-15(2)9-13-17/h6-13H,3-5H2,1-2H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2069 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -4.49685	SlogP: 4.05094	Reactive groups: 0

Topological Properties
Globularity: 0.0179755	Sterimol/B1: 2.52722	Sterimol/B2: 2.6973	Sterimol/B3: 3.05212
Sterimol/B4: 5.67658	Sterimol/L: 20.8757

Surface and Volume Properties
Accessible surface: 620.376	Positive charged surface: 399.785	Negative charged surface: 220.592	Volume: 318.125
Hydrophobic surface: 536.01	Hydrophilic surface: 84.366

Pharmacophoric Properties
Hydrogen bond donors: 2	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.