MMsINC Database Search


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

MMsINC code: MMs01080708

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)\C=N\NC(=O)c1cccnc1

InChI:

InChI=1/C21H21N5O3/c27-20(25-8-10-29-11-9-25)15-26-14-17(18-5-1-2-6-19(18)26)13-23-24-21(28)16-4-3-7-22-12-16/h1-7,12-14H,8-11,15H2,(H,24,28)/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.883 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -2.82198	SlogP: 1.9254	Reactive groups: 0

Topological Properties
Globularity: 0.0324004	Sterimol/B1: 2.63751	Sterimol/B2: 3.44168	Sterimol/B3: 3.70661
Sterimol/B4: 8.22294	Sterimol/L: 20.5889

Surface and Volume Properties
Accessible surface: 674.678	Positive charged surface: 466.637	Negative charged surface: 202.198	Volume: 368.75
Hydrophobic surface: 538.787	Hydrophilic surface: 135.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.