MMsINC Database Search


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

MMsINC code: MMs02067803

Type: Neutral
Formula: C₂₁H₁₉N₅O₄

SMILES:

O(CC)c1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)c1cc(OC)ccc1)C(=O)N

InChI:

InChI=1/C21H19N5O4/c1-3-30-14-9-7-12(8-10-14)19-23-16(18(22)27)17-20(25-19)26(21(28)24-17)13-5-4-6-15(11-13)29-2/h4-11H,3H2,1-2H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.359 kcal/mol

Physical Properties
Molecular Weight: 405.414 g/mol	logS: -6.05721	SlogP: 3.3334	Reactive groups: 0

Topological Properties
Globularity: 0.00531905	Sterimol/B1: 2.37481	Sterimol/B2: 2.37839	Sterimol/B3: 2.57358
Sterimol/B4: 11.2264	Sterimol/L: 18.3434

Surface and Volume Properties
Accessible surface: 661.886	Positive charged surface: 424.298	Negative charged surface: 232.18	Volume: 365.75
Hydrophobic surface: 425.892	Hydrophilic surface: 235.994

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.