MMsINC Database Search


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

MMsINC code: MMs00403545

Type: Neutral
Formula: C₂₀H₂₈N₄O₂

SMILES:

O=C(N(Cc1ccccc1)CC(=O)NC(C)(C)C)c1cn(nc1)C(C)C

InChI:

InChI=1/C20H28N4O2/c1-15(2)24-13-17(11-21-24)19(26)23(12-16-9-7-6-8-10-16)14-18(25)22-20(3,4)5/h6-11,13,15H,12,14H2,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.68 kcal/mol

Physical Properties
Molecular Weight: 356.47 g/mol	logS: -3.33159	SlogP: 3.383	Reactive groups: 0

Topological Properties
Globularity: 0.134946	Sterimol/B1: 2.4034	Sterimol/B2: 3.90189	Sterimol/B3: 5.3809
Sterimol/B4: 9.99154	Sterimol/L: 14.2642

Surface and Volume Properties
Accessible surface: 648.744	Positive charged surface: 417.797	Negative charged surface: 230.947	Volume: 366.375
Hydrophobic surface: 476.113	Hydrophilic surface: 172.631

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.