MMsINC Database Search


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MMsINC code: MMs02696835

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1ccccc1Nc1nc2c(n1C(CCC)C)cccc2

InChI:

InChI=1/C19H23N3O/c1-4-9-14(2)22-17-12-7-5-10-15(17)20-19(22)21-16-11-6-8-13-18(16)23-3/h5-8,10-14H,4,9H2,1-3H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2931 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -5.34244	SlogP: 5.2451	Reactive groups: 0

Topological Properties
Globularity: 0.0854602	Sterimol/B1: 2.45401	Sterimol/B2: 2.54127	Sterimol/B3: 5.46895
Sterimol/B4: 10.3566	Sterimol/L: 14.1921

Surface and Volume Properties
Accessible surface: 585.005	Positive charged surface: 391.461	Negative charged surface: 193.544	Volume: 321.75
Hydrophobic surface: 523.794	Hydrophilic surface: 61.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.