MMsINC Database Search


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

MMsINC code: MMs01378446

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CC(=O)NC(C(C)C)C)c1ccc(cc1)-c1ccc(cc1)C#N

InChI:

InChI=1/C20H22N2O2/c1-14(2)15(3)22-20(23)13-24-19-10-8-18(9-11-19)17-6-4-16(12-21)5-7-17/h4-11,14-15H,13H2,1-3H3,(H,22,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2728 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -5.4431	SlogP: 3.76478	Reactive groups: 0

Topological Properties
Globularity: 0.0153974	Sterimol/B1: 2.45243	Sterimol/B2: 4.14071	Sterimol/B3: 4.15464
Sterimol/B4: 4.56085	Sterimol/L: 21.8644

Surface and Volume Properties
Accessible surface: 620.267	Positive charged surface: 351.008	Negative charged surface: 259.013	Volume: 329.125
Hydrophobic surface: 437.876	Hydrophilic surface: 182.391

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.