MMsINC Database Search


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

MMsINC code: MMs02057990

Type: Neutral
Formula: C₂₁H₁₉N₅O₄

SMILES:

O(C)c1ccccc1-c1nc(c2NC(=O)N(c2n1)c1ccc(OCC)cc1)C(=O)N

InChI:

InChI=1/C21H19N5O4/c1-3-30-13-10-8-12(9-11-13)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-6-4-5-7-15(14)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)=114.014 kcal/mol

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

Topological Properties
Globularity: 0.00531844	Sterimol/B1: 2.37625	Sterimol/B2: 2.38311	Sterimol/B3: 4.8346
Sterimol/B4: 8.12405	Sterimol/L: 17.5403

Surface and Volume Properties
Accessible surface: 652.069	Positive charged surface: 419.57	Negative charged surface: 226.818	Volume: 366.625
Hydrophobic surface: 434.267	Hydrophilic surface: 217.802

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.