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MMsINC code: MMs00344055

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

OC(=O)CCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CCC

InChI:

InChI=1/C18H20N4O3/c1-3-8-22-18-13(10-12-9-11(2)4-5-14(12)19-18)17(21-22)20-15(23)6-7-16(24)25/h4-5,9-10H,3,6-8H2,1-2H3,(H,24,25)(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8748 kcal/mol

Physical Properties
Molecular Weight: 340.383 g/mol	logS: -4.66314	SlogP: 3.37262	Reactive groups: 0

Topological Properties
Globularity: 0.0206966	Sterimol/B1: 1.98795	Sterimol/B2: 2.45008	Sterimol/B3: 3.19153
Sterimol/B4: 11.3969	Sterimol/L: 18.214

Surface and Volume Properties
Accessible surface: 623.213	Positive charged surface: 408.739	Negative charged surface: 204.107	Volume: 321.5
Hydrophobic surface: 426.098	Hydrophilic surface: 197.115

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

MMs00344056
ASINEX-ZINC04502253