MMsINC Database Search


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MMsINC code: MMs01051775

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

O(CC)C(=O)N1CCN(CC1)C(=O)c1[nH]nc(c1)-c1cc(C)c(cc1)C

InChI:

InChI=1/C19H24N4O3/c1-4-26-19(25)23-9-7-22(8-10-23)18(24)17-12-16(20-21-17)15-6-5-13(2)14(3)11-15/h5-6,11-12H,4,7-10H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4042 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -3.97645	SlogP: 2.60784	Reactive groups: 0

Topological Properties
Globularity: 0.0249037	Sterimol/B1: 1.969	Sterimol/B2: 2.77558	Sterimol/B3: 3.52517
Sterimol/B4: 8.29292	Sterimol/L: 19.7122

Surface and Volume Properties
Accessible surface: 651.315	Positive charged surface: 441.231	Negative charged surface: 210.084	Volume: 346.375
Hydrophobic surface: 509.677	Hydrophilic surface: 141.638

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.