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MMsINC code: MMs01748948

Type: Neutral
Formula: C₂₀H₁₈N₄O

SMILES:

O=C(Nc1nn(c2nc3c(cc12)cccc3)CC)c1cc(ccc1)C

InChI:

InChI=1/C20H18N4O/c1-3-24-19-16(12-14-8-4-5-10-17(14)21-19)18(23-24)22-20(25)15-9-6-7-13(2)11-15/h4-12H,3H2,1-2H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4897 kcal/mol

Physical Properties
Molecular Weight: 330.391 g/mol	logS: -6.46959	SlogP: 4.43152	Reactive groups: 0

Topological Properties
Globularity: 0.0127932	Sterimol/B1: 2.05321	Sterimol/B2: 2.49141	Sterimol/B3: 3.43445
Sterimol/B4: 9.62687	Sterimol/L: 18.0956

Surface and Volume Properties
Accessible surface: 601.867	Positive charged surface: 358.649	Negative charged surface: 233.382	Volume: 324.375
Hydrophobic surface: 509.749	Hydrophilic surface: 92.118

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.