MMsINC Database Search


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MMsINC code: MMs02654301

Type: Neutral
Formula: C₁₉H₂₂N₄O

SMILES:

O=C(NC(C)C)c1n(nc(c1)-c1n(ccc1)C)-c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2462 kcal/mol

Physical Properties
Molecular Weight: 322.412 g/mol	logS: -3.66739	SlogP: 3.68362	Reactive groups: 0

Topological Properties
Globularity: 0.0820554	Sterimol/B1: 2.55457	Sterimol/B2: 3.33096	Sterimol/B3: 4.61199
Sterimol/B4: 10.6346	Sterimol/L: 14.8047

Surface and Volume Properties
Accessible surface: 610.478	Positive charged surface: 382.802	Negative charged surface: 227.676	Volume: 329.875
Hydrophobic surface: 506.798	Hydrophilic surface: 103.68

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.