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MMsINC code: MMs02928964

Type: Neutral
Formula: C₁₇H₂₂N₄O₂

SMILES:

O=C(Nc1cn(nc1C(=O)NCCC)CC)c1ccccc1C

InChI:

InChI=1/C17H22N4O2/c1-4-10-18-17(23)15-14(11-21(5-2)20-15)19-16(22)13-9-7-6-8-12(13)3/h6-9,11H,4-5,10H2,1-3H3,(H,18,23)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4825 kcal/mol

Physical Properties
Molecular Weight: 314.389 g/mol	logS: -3.31408	SlogP: 2.86992	Reactive groups: 0

Topological Properties
Globularity: 0.0184226	Sterimol/B1: 2.86928	Sterimol/B2: 3.0028	Sterimol/B3: 3.01872
Sterimol/B4: 10.1437	Sterimol/L: 17.1871

Surface and Volume Properties
Accessible surface: 603.442	Positive charged surface: 413.382	Negative charged surface: 190.06	Volume: 316.25
Hydrophobic surface: 467.533	Hydrophilic surface: 135.909

Pharmacophoric Properties
Hydrogen bond donors: 2	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.