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MMsINC code: MMs03844662

Type: Neutral
Formula: C₁₇H₁₉N₃O₂

SMILES:

O=C(NC(C(C)C)C(=O)Nc1cccnc1)c1ccccc1

InChI:

InChI=1/C17H19N3O2/c1-12(2)15(17(22)19-14-9-6-10-18-11-14)20-16(21)13-7-4-3-5-8-13/h3-12,15H,1-2H3,(H,19,22)(H,20,21)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2581 kcal/mol

Physical Properties
Molecular Weight: 297.358 g/mol	logS: -3.00005	SlogP: 2.4747	Reactive groups: 0

Topological Properties
Globularity: 0.0804785	Sterimol/B1: 2.35633	Sterimol/B2: 3.43424	Sterimol/B3: 3.98678
Sterimol/B4: 7.59912	Sterimol/L: 16.6858

Surface and Volume Properties
Accessible surface: 550.308	Positive charged surface: 351.99	Negative charged surface: 198.318	Volume: 293
Hydrophobic surface: 445.641	Hydrophilic surface: 104.667

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.