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MMsINC code: MMs00344054

Type: Ionized
Formula: C₁₈H₁₉N₄O₃-

SMILES:

O=C(Nc1nn(c2nc3c(cc(cc3)C)cc12)CC)CCCC(=O)[O-]

InChI:

InChI=1/C18H20N4O3/c1-3-22-18-13(10-12-9-11(2)7-8-14(12)19-18)17(21-22)20-15(23)5-4-6-16(24)25/h7-10H,3-6H2,1-2H3,(H,24,25)(H,20,21,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.2898 kcal/mol

Physical Properties
Molecular Weight: 339.375 g/mol	logS: -4.92359	SlogP: 2.03792	Reactive groups: 0

Topological Properties
Globularity: 0.0180821	Sterimol/B1: 2.09955	Sterimol/B2: 2.5358	Sterimol/B3: 3.43763
Sterimol/B4: 10.365	Sterimol/L: 18.5009

Surface and Volume Properties
Accessible surface: 624.237	Positive charged surface: 383.985	Negative charged surface: 229.602	Volume: 319.875
Hydrophobic surface: 428.202	Hydrophilic surface: 196.035

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:

MMs00344053
ASINEX-ZINC04502252