MMsINC Database Search


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

MMsINC code: MMs00699739

Type: Neutral
Formula: C₂₁H₂₁N₅O₃

SMILES:

O(C)c1cc2c(ncnc2NC=2C(=O)N(N(C)C=2C)c2ccccc2)cc1OC

InChI:

InChI=1/C21H21N5O3/c1-13-19(21(27)26(25(13)2)14-8-6-5-7-9-14)24-20-15-10-17(28-3)18(29-4)11-16(15)22-12-23-20/h5-12H,1-4H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=155.674 kcal/mol

Physical Properties
Molecular Weight: 391.431 g/mol	logS: -4.79933	SlogP: 3.184	Reactive groups: 0

Topological Properties
Globularity: 0.0579443	Sterimol/B1: 2.37678	Sterimol/B2: 2.53546	Sterimol/B3: 5.2752
Sterimol/B4: 8.09499	Sterimol/L: 18.8912

Surface and Volume Properties
Accessible surface: 658.206	Positive charged surface: 470.674	Negative charged surface: 182.01	Volume: 368.875
Hydrophobic surface: 544.44	Hydrophilic surface: 113.766

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.