MMsINC Database Search


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

MMsINC code: MMs01190451

Type: Neutral
Formula: C₂₁H₂₄N₄O₂

SMILES:

O(C)c1ccc(-n2nc(CC)c(C(=O)NCc3ccncc3)c2CC)cc1

InChI:

InChI=1/C21H24N4O2/c1-4-18-20(21(26)23-14-15-10-12-22-13-11-15)19(5-2)25(24-18)16-6-8-17(27-3)9-7-16/h6-13H,4-5,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5371 kcal/mol

Physical Properties
Molecular Weight: 364.449 g/mol	logS: -3.27538	SlogP: 3.59704	Reactive groups: 0

Topological Properties
Globularity: 0.102806	Sterimol/B1: 2.36802	Sterimol/B2: 3.26883	Sterimol/B3: 5.2812
Sterimol/B4: 8.54162	Sterimol/L: 18.3894

Surface and Volume Properties
Accessible surface: 648.082	Positive charged surface: 458.734	Negative charged surface: 189.348	Volume: 367.375
Hydrophobic surface: 530.995	Hydrophilic surface: 117.087

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.