MMsINC Database Search


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MMsINC code: MMs01827579

Type: Neutral
Formula: C₁₈H₁₉N₃O₂

SMILES:

O=C/1NC(=O)N\C\1=C/c1cc(n(c1C)-c1cc(C)c(cc1)C)C

InChI:

InChI=1/C18H19N3O2/c1-10-5-6-15(7-11(10)2)21-12(3)8-14(13(21)4)9-16-17(22)20-18(23)19-16/h5-9H,1-4H3,(H2,19,20,22,23)/b16-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5102 kcal/mol

Physical Properties
Molecular Weight: 309.369 g/mol	logS: -4.21546	SlogP: 2.89128	Reactive groups: 0

Topological Properties
Globularity: 0.06341	Sterimol/B1: 3.06765	Sterimol/B2: 3.76607	Sterimol/B3: 4.497
Sterimol/B4: 5.33125	Sterimol/L: 16.6744

Surface and Volume Properties
Accessible surface: 554.1	Positive charged surface: 319.961	Negative charged surface: 234.139	Volume: 304.5
Hydrophobic surface: 393.544	Hydrophilic surface: 160.556

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