MMsINC Database Search


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MMsINC code: MMs01694936

Type: Neutral
Formula: C₁₉H₂₂N₄O₄

SMILES:

o1nc(C)c(CC(=O)N(CC=2NC(=O)c3c(N=2)cccc3)CCOC)c1C

InChI:

InChI=1/C19H22N4O4/c1-12-15(13(2)27-22-12)10-18(24)23(8-9-26-3)11-17-20-16-7-5-4-6-14(16)19(25)21-17/h4-7H,8-11H2,1-3H3,(H,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.6663 kcal/mol

Physical Properties
Molecular Weight: 370.409 g/mol	logS: -3.50317	SlogP: 1.78251	Reactive groups: 0

Topological Properties
Globularity: 0.135027	Sterimol/B1: 2.87221	Sterimol/B2: 4.91373	Sterimol/B3: 5.01637
Sterimol/B4: 8.16887	Sterimol/L: 15.3244

Surface and Volume Properties
Accessible surface: 617.64	Positive charged surface: 403.978	Negative charged surface: 213.662	Volume: 350.875
Hydrophobic surface: 493.37	Hydrophilic surface: 124.27

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

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Ions/Tautomers related molecules: no related molecules available.