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MMsINC code: MMs02899167

Type: Ionized
Formula: C₁₆H₂₀N₃O₃-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6117 kcal/mol

Physical Properties
Molecular Weight: 302.354 g/mol	logS: -3.8606	SlogP: 1.612	Reactive groups: 0

Topological Properties
Globularity: 0.00951496	Sterimol/B1: 2.3802	Sterimol/B2: 2.38894	Sterimol/B3: 3.792
Sterimol/B4: 6.53571	Sterimol/L: 21.2306

Surface and Volume Properties
Accessible surface: 599.44	Positive charged surface: 411.629	Negative charged surface: 181.841	Volume: 297
Hydrophobic surface: 401.422	Hydrophilic surface: 198.018

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs02899166
PUBCHEM-ZINC02548307