MMsINC Database Search


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

MMsINC code: MMs02610368

Type: Neutral
Formula: C₂₁H₂₂N₂O₂

SMILES:

O(c1ccc(cc1)C(C)(C)C)c1ncc(cn1)-c1ccc(OC)cc1

InChI:

InChI=1/C21H22N2O2/c1-21(2,3)17-7-11-19(12-8-17)25-20-22-13-16(14-23-20)15-5-9-18(24-4)10-6-15/h5-14H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.021 kcal/mol

Physical Properties
Molecular Weight: 334.419 g/mol	logS: -7.16853	SlogP: 5.242	Reactive groups: 0

Topological Properties
Globularity: 0.0331265	Sterimol/B1: 2.43582	Sterimol/B2: 4.11804	Sterimol/B3: 4.78461
Sterimol/B4: 4.88024	Sterimol/L: 20.0632

Surface and Volume Properties
Accessible surface: 614.439	Positive charged surface: 408.45	Negative charged surface: 194.542	Volume: 338.125
Hydrophobic surface: 523.093	Hydrophilic surface: 91.346

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.