MMsINC Database Search


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

MMsINC code: MMs00102481

Type: Neutral
Formula: C₁₉H₂₀N₂O₂

SMILES:

O=C(N1CCN(CC1C)C(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C19H20N2O2/c1-15-14-20(18(22)16-8-4-2-5-9-16)12-13-21(15)19(23)17-10-6-3-7-11-17/h2-11,15H,12-14H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.437 kcal/mol

Physical Properties
Molecular Weight: 308.381 g/mol	logS: -3.73555	SlogP: 2.6733	Reactive groups: 0

Topological Properties
Globularity: 0.0620602	Sterimol/B1: 1.969	Sterimol/B2: 2.3285	Sterimol/B3: 4.23809
Sterimol/B4: 6.94151	Sterimol/L: 16.8152

Surface and Volume Properties
Accessible surface: 543.372	Positive charged surface: 333.308	Negative charged surface: 210.064	Volume: 305.125
Hydrophobic surface: 472.53	Hydrophilic surface: 70.842

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.