MMsINC Database Search


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

MMsINC code: MMs01179613

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

o1c2c(cc1C(=O)N(Cc1cccnc1)C1CCCCC1)cccc2

InChI:

InChI=1/C21H22N2O2/c24-21(20-13-17-8-4-5-11-19(17)25-20)23(18-9-2-1-3-10-18)15-16-7-6-12-22-14-16/h4-8,11-14,18H,1-3,9-10,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.4137 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -5.00417	SlogP: 5.0693	Reactive groups: 0

Topological Properties
Globularity: 0.0904201	Sterimol/B1: 2.99515	Sterimol/B2: 3.13573	Sterimol/B3: 3.91382
Sterimol/B4: 8.09755	Sterimol/L: 15.7463

Surface and Volume Properties
Accessible surface: 571.593	Positive charged surface: 383.444	Negative charged surface: 181.94	Volume: 332.25
Hydrophobic surface: 529.792	Hydrophilic surface: 41.801

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.