MMsINC Database Search


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MMsINC code: MMs01729700

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NC(CC)C)c2c(n1)cccc2

InChI:

InChI=1/C18H19N3O/c1-3-12(2)19-17-13-8-4-6-10-15(13)20-18(21-17)14-9-5-7-11-16(14)22/h4-12,22H,3H2,1-2H3,(H,19,20,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.595 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.42204	SlogP: 4.2128	Reactive groups: 0

Topological Properties
Globularity: 0.0868196	Sterimol/B1: 2.07025	Sterimol/B2: 3.42714	Sterimol/B3: 5.52895
Sterimol/B4: 8.94744	Sterimol/L: 13.6561

Surface and Volume Properties
Accessible surface: 547.809	Positive charged surface: 335.501	Negative charged surface: 201.453	Volume: 297.125
Hydrophobic surface: 442.032	Hydrophilic surface: 105.777

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.