MMsINC Database Search


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

MMsINC code: MMs00519903

Type: Neutral
Formula: C₁₉H₁₈N₄O₃

SMILES:

O(C)c1ccc(NC(=O)c2[nH]cnc2C(=O)Nc2ccccc2C)cc1

InChI:

InChI=1/C19H18N4O3/c1-12-5-3-4-6-15(12)23-19(25)17-16(20-11-21-17)18(24)22-13-7-9-14(26-2)10-8-13/h3-11H,1-2H3,(H,20,21)(H,22,24)(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.997 kcal/mol

Physical Properties
Molecular Weight: 350.378 g/mol	logS: -4.44577	SlogP: 3.23132	Reactive groups: 0

Topological Properties
Globularity: 0.0214683	Sterimol/B1: 2.46025	Sterimol/B2: 3.65892	Sterimol/B3: 5.9477
Sterimol/B4: 6.31041	Sterimol/L: 18.2211

Surface and Volume Properties
Accessible surface: 615.583	Positive charged surface: 414.476	Negative charged surface: 201.107	Volume: 329.375
Hydrophobic surface: 510.171	Hydrophilic surface: 105.412

Pharmacophoric Properties
Hydrogen bond donors: 4	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.