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MMsINC code: MMs02108413

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(C(CC)CC)c1cc([nH]c1)C(=O)NCc1ncccc1

InChI:

InChI=1/C17H21N3O2/c1-3-12(4-2)16(21)13-9-15(19-10-13)17(22)20-11-14-7-5-6-8-18-14/h5-10,12,19H,3-4,11H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1579 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.53608	SlogP: 3.225	Reactive groups: 0

Topological Properties
Globularity: 0.0547016	Sterimol/B1: 2.33672	Sterimol/B2: 3.27167	Sterimol/B3: 4.09596
Sterimol/B4: 6.41665	Sterimol/L: 17.2161

Surface and Volume Properties
Accessible surface: 588.923	Positive charged surface: 372.166	Negative charged surface: 216.758	Volume: 302.875
Hydrophobic surface: 410.962	Hydrophilic surface: 177.961

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.