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MMsINC code: MMs01175985

Type: Neutral
Formula: C₁₆H₁₈N₄O₂

SMILES:

O=C(NCCC(=O)Nc1ccc(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C16H18N4O2/c1-11-3-5-13(6-4-11)20-15(21)7-8-17-16(22)14-10-18-12(2)9-19-14/h3-6,9-10H,7-8H2,1-2H3,(H,17,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2484 kcal/mol

Physical Properties
Molecular Weight: 298.346 g/mol	logS: -1.83331	SlogP: 1.85204	Reactive groups: 0

Topological Properties
Globularity: 0.0101664	Sterimol/B1: 2.60839	Sterimol/B2: 2.77266	Sterimol/B3: 3.44818
Sterimol/B4: 4.60063	Sterimol/L: 20.6635

Surface and Volume Properties
Accessible surface: 591.046	Positive charged surface: 408.112	Negative charged surface: 182.934	Volume: 291.875
Hydrophobic surface: 468.571	Hydrophilic surface: 122.475

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.