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MMsINC code: MMs02023381

Type: Neutral
Formula: C₁₇H₂₁N₃O₂

SMILES:

O=C(C(=O)NCCCN1CCCC1)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C17H21N3O2/c21-16(14-12-19-15-7-2-1-6-13(14)15)17(22)18-8-5-11-20-9-3-4-10-20/h1-2,6-7,12,19H,3-5,8-11H2,(H,18,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4507 kcal/mol

Physical Properties
Molecular Weight: 299.374 g/mol	logS: -2.8043	SlogP: 1.9527	Reactive groups: 0

Topological Properties
Globularity: 0.0157497	Sterimol/B1: 2.50557	Sterimol/B2: 2.89658	Sterimol/B3: 3.37856
Sterimol/B4: 5.98952	Sterimol/L: 19.843

Surface and Volume Properties
Accessible surface: 575.198	Positive charged surface: 393.692	Negative charged surface: 175.663	Volume: 297.375
Hydrophobic surface: 452.143	Hydrophilic surface: 123.055

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

MMs02023382
IFLAB-ZINC04163324