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MMsINC code: MMs00842944

Type: Neutral
Formula: C₁₇H₂₃N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)NCc1cccnc1)C1CCCCC1

InChI:

InChI=1/C17H23N3O2/c21-16-9-14(12-20(16)15-6-2-1-3-7-15)17(22)19-11-13-5-4-8-18-10-13/h4-5,8,10,14-15H,1-3,6-7,9,11-12H2,(H,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5947 kcal/mol

Physical Properties
Molecular Weight: 301.39 g/mol	logS: -1.59783	SlogP: 2.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0573081	Sterimol/B1: 2.67536	Sterimol/B2: 2.75488	Sterimol/B3: 4.49949
Sterimol/B4: 4.5993	Sterimol/L: 18.486

Surface and Volume Properties
Accessible surface: 570.108	Positive charged surface: 428.467	Negative charged surface: 141.641	Volume: 300.75
Hydrophobic surface: 481.813	Hydrophilic surface: 88.295

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.