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MMsINC code: MMs00344053

Type: Neutral
Formula: C₁₈H₂₀N₄O₃

SMILES:

OC(=O)CCCC(=O)Nc1nn(c2nc3c(cc(cc3)C)cc12)CC

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.0395 kcal/mol

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

Topological Properties
Globularity: 0.015575	Sterimol/B1: 2.04443	Sterimol/B2: 2.55642	Sterimol/B3: 3.42138
Sterimol/B4: 9.87866	Sterimol/L: 19.5753

Surface and Volume Properties
Accessible surface: 625.829	Positive charged surface: 414.471	Negative charged surface: 201.182	Volume: 322.375
Hydrophobic surface: 431.195	Hydrophilic surface: 194.634

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

MMs00344054
ASINEX-ZINC04502252