MMsINC Database Search


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MMsINC code: MMs01060669

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

O=C1N(C=CN=C1NCc1ccccc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H19N3O/c1-14-8-9-17(12-15(14)2)22-11-10-20-18(19(22)23)21-13-16-6-4-3-5-7-16/h3-12H,13H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.789 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -4.65222	SlogP: 3.57594	Reactive groups: 0

Topological Properties
Globularity: 0.0714273	Sterimol/B1: 2.38176	Sterimol/B2: 3.43322	Sterimol/B3: 4.3142
Sterimol/B4: 7.1598	Sterimol/L: 17.6789

Surface and Volume Properties
Accessible surface: 588.475	Positive charged surface: 371.355	Negative charged surface: 217.12	Volume: 309.25
Hydrophobic surface: 523.62	Hydrophilic surface: 64.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.