MMsINC Database Search


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MMsINC code: MMs01162806

Type: Neutral
Formula: C₁₉H₂₄N₄O₃

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)CC)C

InChI:

InChI=1/C19H24N4O3/c1-4-17(24)23-10-9-22(12-14(23)3)18(25)11-16-20-19(26-21-16)15-8-6-5-7-13(15)2/h5-8,14H,4,9-12H2,1-3H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9441 kcal/mol

Physical Properties
Molecular Weight: 356.426 g/mol	logS: -4.51102	SlogP: 2.05679	Reactive groups: 0

Topological Properties
Globularity: 0.0501908	Sterimol/B1: 2.59545	Sterimol/B2: 4.21222	Sterimol/B3: 4.73637
Sterimol/B4: 4.74078	Sterimol/L: 19.712

Surface and Volume Properties
Accessible surface: 628.419	Positive charged surface: 415.057	Negative charged surface: 213.362	Volume: 344.875
Hydrophobic surface: 485.652	Hydrophilic surface: 142.767

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.