MMsINC Database Search


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MMsINC code: MMs00494467

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

OC(c1ccc(N(C)C)cc1)c1nc2c(n1C(C)C)cccc2

InChI:

InChI=1/C19H23N3O/c1-13(2)22-17-8-6-5-7-16(17)20-19(22)18(23)14-9-11-15(12-10-14)21(3)4/h5-13,18,23H,1-4H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.879 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.65116	SlogP: 3.9559	Reactive groups: 0

Topological Properties
Globularity: 0.139301	Sterimol/B1: 2.5709	Sterimol/B2: 4.24344	Sterimol/B3: 4.62766
Sterimol/B4: 7.68744	Sterimol/L: 14.7465

Surface and Volume Properties
Accessible surface: 561.07	Positive charged surface: 378.208	Negative charged surface: 182.861	Volume: 321.125
Hydrophobic surface: 466.364	Hydrophilic surface: 94.706

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.