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MMsINC code: MMs02011252

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O=C(C(=O)NCCCN(CC)CC)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C19H27N3O2/c1-5-22(6-2)13-9-12-20-19(24)18(23)17-14(3)21(4)16-11-8-7-10-15(16)17/h7-8,10-11H,5-6,9,12-13H2,1-4H3,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3631 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -3.11374	SlogP: 2.87672	Reactive groups: 0

Topological Properties
Globularity: 0.0367283	Sterimol/B1: 2.77385	Sterimol/B2: 4.14857	Sterimol/B3: 4.55055
Sterimol/B4: 6.28024	Sterimol/L: 18.039

Surface and Volume Properties
Accessible surface: 642.703	Positive charged surface: 439.886	Negative charged surface: 198.605	Volume: 344.625
Hydrophobic surface: 523.59	Hydrophilic surface: 119.113

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

MMs02011253
IFLAB-ZINC04062497