MMsINC Database Search


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

MMsINC code: MMs01008543

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

o1nc(nc1CN(CC)C(=O)Nc1ccc(cc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C20H22N4O2/c1-4-24(20(25)21-17-11-7-15(3)8-12-17)13-18-22-19(23-26-18)16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.0906 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -6.164	SlogP: 4.67384	Reactive groups: 0

Topological Properties
Globularity: 0.037839	Sterimol/B1: 2.19269	Sterimol/B2: 2.92752	Sterimol/B3: 3.83148
Sterimol/B4: 10.4565	Sterimol/L: 17.4535

Surface and Volume Properties
Accessible surface: 644.391	Positive charged surface: 390.23	Negative charged surface: 254.161	Volume: 348.125
Hydrophobic surface: 544.026	Hydrophilic surface: 100.365

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.