MMsINC Database Search


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

MMsINC code: MMs02847211

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O=C(N\C(=C/c1ccccc1)\C(=O)N1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H22N2O2/c24-20(18-12-6-2-7-13-18)22-19(16-17-10-4-1-5-11-17)21(25)23-14-8-3-9-15-23/h1-2,4-7,10-13,16H,3,8-9,14-15H2,(H,22,24)/b19-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.164 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -4.69101	SlogP: 3.47	Reactive groups: 0

Topological Properties
Globularity: 0.16099	Sterimol/B1: 3.37628	Sterimol/B2: 3.77935	Sterimol/B3: 4.69066
Sterimol/B4: 9.87887	Sterimol/L: 13.2343

Surface and Volume Properties
Accessible surface: 596.598	Positive charged surface: 368.48	Negative charged surface: 228.118	Volume: 336.875
Hydrophobic surface: 551.454	Hydrophilic surface: 45.144

Pharmacophoric Properties
Hydrogen bond donors: 1	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.