MMsINC Database Search


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MMsINC code: MMs03533470

Type: Neutral
Formula: C₁₉H₂₄N₄O

SMILES:

O=C(N\N=C\C(=C\c1ccc(cc1)C(C)C)\C)Cn1nccc1C

InChI:

InChI=1/C19H24N4O/c1-14(2)18-7-5-17(6-8-18)11-15(3)12-20-22-19(24)13-23-16(4)9-10-21-23/h5-12,14H,13H2,1-4H3,(H,22,24)/b15-11-,20-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.12 kcal/mol

Physical Properties
Molecular Weight: 324.428 g/mol	logS: -4.23516	SlogP: 3.78682	Reactive groups: 0

Topological Properties
Globularity: 0.058523	Sterimol/B1: 2.01795	Sterimol/B2: 4.45433	Sterimol/B3: 5.77269
Sterimol/B4: 7.20003	Sterimol/L: 17.7457

Surface and Volume Properties
Accessible surface: 645.788	Positive charged surface: 429.343	Negative charged surface: 216.446	Volume: 336.75
Hydrophobic surface: 519.051	Hydrophilic surface: 126.737

Pharmacophoric Properties
Hydrogen bond donors: 1	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.