MMsINC Database Search


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

MMsINC code: MMs02742402

Type: Neutral
Formula: C₂₀H₂₂N₄O₂

SMILES:

O=C(NC)Cc1nc2c(n1CC(=O)Nc1ccc(cc1)CC)cccc2

InChI:

InChI=1/C20H22N4O2/c1-3-14-8-10-15(11-9-14)22-20(26)13-24-17-7-5-4-6-16(17)23-18(24)12-19(25)21-2/h4-11H,3,12-13H2,1-2H3,(H,21,25)(H,22,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.779 kcal/mol

Physical Properties
Molecular Weight: 350.422 g/mol	logS: -4.72358	SlogP: 2.79224	Reactive groups: 0

Topological Properties
Globularity: 0.133342	Sterimol/B1: 2.24629	Sterimol/B2: 5.28271	Sterimol/B3: 5.82624
Sterimol/B4: 6.80137	Sterimol/L: 16.1616

Surface and Volume Properties
Accessible surface: 635.037	Positive charged surface: 438.547	Negative charged surface: 196.49	Volume: 348
Hydrophobic surface: 519.646	Hydrophilic surface: 115.391

Pharmacophoric Properties
Hydrogen bond donors: 2	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.