MMsINC Database Search


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

MMsINC code: MMs00616806

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1ccc(N(CC)CC)cc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H22N2O/c1-3-23(4-2)20-13-11-19(12-14-20)22-21(24)18-10-9-16-7-5-6-8-17(16)15-18/h5-15H,3-4H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8255 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -5.81458	SlogP: 4.9383	Reactive groups: 0

Topological Properties
Globularity: 0.0156807	Sterimol/B1: 2.40349	Sterimol/B2: 2.44901	Sterimol/B3: 3.34641
Sterimol/B4: 6.70848	Sterimol/L: 18.886

Surface and Volume Properties
Accessible surface: 599.733	Positive charged surface: 359.641	Negative charged surface: 229.486	Volume: 332.125
Hydrophobic surface: 506.404	Hydrophilic surface: 93.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.