MMsINC Database Search


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

MMsINC code: MMs00623881

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C(N1CCCCC1C)c1cc(NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C20H22N2O2/c1-15-8-5-6-13-22(15)20(24)17-11-7-12-18(14-17)21-19(23)16-9-3-2-4-10-16/h2-4,7,9-12,14-15H,5-6,8,13H2,1H3,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.618 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.47637	SlogP: 3.9535	Reactive groups: 0

Topological Properties
Globularity: 0.0598929	Sterimol/B1: 2.27643	Sterimol/B2: 2.42523	Sterimol/B3: 5.35102
Sterimol/B4: 7.86189	Sterimol/L: 17.2772

Surface and Volume Properties
Accessible surface: 580.653	Positive charged surface: 367.073	Negative charged surface: 213.581	Volume: 322.5
Hydrophobic surface: 507.476	Hydrophilic surface: 73.177

Pharmacophoric Properties
Hydrogen bond donors: 1	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.