MMsINC Database Search


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

MMsINC code: MMs03889550

Type: Neutral
Formula: C₁₉H₂₂N₂O₂

SMILES:

O1CCN(CC1)C(C(=O)NCc1ccccc1)c1ccccc1

InChI:

InChI=1/C19H22N2O2/c22-19(20-15-16-7-3-1-4-8-16)18(17-9-5-2-6-10-17)21-11-13-23-14-12-21/h1-10,18H,11-15H2,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.734 kcal/mol

Physical Properties
Molecular Weight: 310.397 g/mol	logS: -3.48828	SlogP: 2.7382	Reactive groups: 0

Topological Properties
Globularity: 0.0909805	Sterimol/B1: 2.8154	Sterimol/B2: 4.26343	Sterimol/B3: 5.48352
Sterimol/B4: 6.76088	Sterimol/L: 15.584

Surface and Volume Properties
Accessible surface: 581.689	Positive charged surface: 396.956	Negative charged surface: 184.733	Volume: 315.5
Hydrophobic surface: 537.666	Hydrophilic surface: 44.023

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.