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MMsINC code: MMs02899166

Type: Neutral
Formula: C₁₆H₂₁N₃O₃

SMILES:

O(CCCC)CCCNc1ncnc2c1ccc(c2)C(O)=O

InChI:

InChI=1/C16H21N3O3/c1-2-3-8-22-9-4-7-17-15-13-6-5-12(16(20)21)10-14(13)18-11-19-15/h5-6,10-11H,2-4,7-9H2,1H3,(H,20,21)(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.0615 kcal/mol

Physical Properties
Molecular Weight: 303.362 g/mol	logS: -3.60015	SlogP: 2.9467	Reactive groups: 0

Topological Properties
Globularity: 0.00903742	Sterimol/B1: 2.37529	Sterimol/B2: 2.37585	Sterimol/B3: 3.45048
Sterimol/B4: 6.81509	Sterimol/L: 21.1337

Surface and Volume Properties
Accessible surface: 604.67	Positive charged surface: 440.924	Negative charged surface: 157.776	Volume: 303
Hydrophobic surface: 395.724	Hydrophilic surface: 208.946

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02899167
PUBCHEM-ZINC02548307