MMsINC Database Search


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MMsINC code: MMs03300768

Type: Neutral
Formula: C₁₉H₂₀N₆O₃

SMILES:

O1CCN(CC1)Cn1c2c(c3nc4c(nc13)N(C)C(=O)N(C)C4=O)cccc2

InChI:

InChI=1/C19H20N6O3/c1-22-16-15(18(26)23(2)19(22)27)20-14-12-5-3-4-6-13(12)25(17(14)21-16)11-24-7-9-28-10-8-24/h3-6H,7-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5001 kcal/mol

Physical Properties
Molecular Weight: 380.408 g/mol	logS: -3.2777	SlogP: 1.7824	Reactive groups: 0

Topological Properties
Globularity: 0.081965	Sterimol/B1: 2.34585	Sterimol/B2: 2.60706	Sterimol/B3: 5.01921
Sterimol/B4: 9.78097	Sterimol/L: 14.907

Surface and Volume Properties
Accessible surface: 600.386	Positive charged surface: 443.231	Negative charged surface: 150.747	Volume: 344.625
Hydrophobic surface: 470.001	Hydrophilic surface: 130.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.