MMsINC Database Search


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

MMsINC code: MMs01002111

Type: Neutral
Formula: C₂₂H₂₂N₄O₂

SMILES:

O=C(NC(C(=O)Nc1ccc(cc1)C(C)C)c1ccccc1)c1nccnc1

InChI:

InChI=1/C22H22N4O2/c1-15(2)16-8-10-18(11-9-16)25-22(28)20(17-6-4-3-5-7-17)26-21(27)19-14-23-12-13-24-19/h3-15,20H,1-2H3,(H,25,28)(H,26,27)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.277 kcal/mol

Physical Properties
Molecular Weight: 374.444 g/mol	logS: -4.43634	SlogP: 3.8053	Reactive groups: 0

Topological Properties
Globularity: 0.0662836	Sterimol/B1: 2.67899	Sterimol/B2: 4.75546	Sterimol/B3: 5.18798
Sterimol/B4: 7.43829	Sterimol/L: 18.406

Surface and Volume Properties
Accessible surface: 675.219	Positive charged surface: 446.365	Negative charged surface: 228.854	Volume: 368.25
Hydrophobic surface: 540.595	Hydrophilic surface: 134.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.