MMsINC Database Search


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MMsINC code: MMs03234172

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

Oc1c(cc(cc1C(C)(C)C)\C=N\C(C(=N)C#N)C#N)C(C)(C)C

InChI:

InChI=1/C19H24N4O/c1-18(2,3)13-7-12(8-14(17(13)24)19(4,5)6)11-23-16(10-21)15(22)9-20/h7-8,11,16,22,24H,1-6H3/b22-15-,23-11+/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.896 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -5.82292	SlogP: 3.84164	Reactive groups: 1

Topological Properties
Globularity: 0.120162	Sterimol/B1: 2.14726	Sterimol/B2: 3.68679	Sterimol/B3: 4.54134
Sterimol/B4: 9.3559	Sterimol/L: 15.3326

Surface and Volume Properties
Accessible surface: 606.786	Positive charged surface: 357.032	Negative charged surface: 249.754	Volume: 339.375
Hydrophobic surface: 284.434	Hydrophilic surface: 322.352

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.