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MMsINC code: MMs01931563

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O1CCCC1CNC(=O)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C15H19N3O2/c19-15(16-10-11-4-3-9-20-11)8-7-14-17-12-5-1-2-6-13(12)18-14/h1-2,5-6,11H,3-4,7-10H2,(H,16,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9456 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.42094	SlogP: 1.79067	Reactive groups: 0

Topological Properties
Globularity: 0.0419104	Sterimol/B1: 3.08148	Sterimol/B2: 3.2433	Sterimol/B3: 3.92776
Sterimol/B4: 4.37527	Sterimol/L: 18.5849

Surface and Volume Properties
Accessible surface: 551.826	Positive charged surface: 395.946	Negative charged surface: 155.88	Volume: 269.375
Hydrophobic surface: 450.889	Hydrophilic surface: 100.937

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.