MMsINC Database Search


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MMsINC code: MMs02022672

Type: Neutral
Formula: C₁₈H₁₉N₃O

SMILES:

O=C(NC(C)(C)C)c1ccccc1-c1[nH]c2c(n1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6626 kcal/mol

Physical Properties
Molecular Weight: 293.37 g/mol	logS: -5.618	SlogP: 3.7582	Reactive groups: 0

Topological Properties
Globularity: 0.0642619	Sterimol/B1: 2.77511	Sterimol/B2: 3.25126	Sterimol/B3: 3.85499
Sterimol/B4: 9.41021	Sterimol/L: 13.69

Surface and Volume Properties
Accessible surface: 519.692	Positive charged surface: 319.929	Negative charged surface: 199.763	Volume: 295.625
Hydrophobic surface: 432.33	Hydrophilic surface: 87.362

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