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MMsINC code: MMs00083877

Type: Neutral
Formula: C₁₈H₂₄N₄O

SMILES:

O=C(Nc1cc(nc2c1cccc2)N(C)C)CN1CCCCC1

InChI:

InChI=1/C18H24N4O/c1-21(2)17-12-16(14-8-4-5-9-15(14)19-17)20-18(23)13-22-10-6-3-7-11-22/h4-5,8-9,12H,3,6-7,10-11,13H2,1-2H3,(H,19,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4103 kcal/mol

Physical Properties
Molecular Weight: 312.417 g/mol	logS: -3.06622	SlogP: 2.7252	Reactive groups: 0

Topological Properties
Globularity: 0.0545604	Sterimol/B1: 2.40068	Sterimol/B2: 2.93105	Sterimol/B3: 4.51332
Sterimol/B4: 9.58455	Sterimol/L: 15.5389

Surface and Volume Properties
Accessible surface: 587.472	Positive charged surface: 468.075	Negative charged surface: 114.561	Volume: 317.375
Hydrophobic surface: 541.159	Hydrophilic surface: 46.313

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00083878
ASINEX-ZINC00171273