MMsINC Database Search


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MMsINC code: MMs01070971

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NCCC)c1c(nn(c1-n1cccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C19H22N4O/c1-4-10-20-18(24)17-15(3)21-23(16-9-7-8-14(2)13-16)19(17)22-11-5-6-12-22/h5-9,11-13H,4,10H2,1-3H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5378 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.47356	SlogP: 3.41964	Reactive groups: 0

Topological Properties
Globularity: 0.0498191	Sterimol/B1: 2.78208	Sterimol/B2: 4.27067	Sterimol/B3: 5.29844
Sterimol/B4: 6.29347	Sterimol/L: 17.382

Surface and Volume Properties
Accessible surface: 599.401	Positive charged surface: 364.092	Negative charged surface: 235.308	Volume: 328
Hydrophobic surface: 507.039	Hydrophilic surface: 92.362

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.