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MMsINC code: MMs00917962

Type: Neutral
Formula: C₂₁H₁₈N₄O₂

SMILES:

O1CCOc2c1cc(Nc1n3c(nc1-c1ccc(cc1)C)C=NC=C3)cc2

InChI:

InChI=1/C21H18N4O2/c1-14-2-4-15(5-3-14)20-21(25-9-8-22-13-19(25)24-20)23-16-6-7-17-18(12-16)27-11-10-26-17/h2-9,12-13,23H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.243 kcal/mol

Physical Properties
Molecular Weight: 358.401 g/mol	logS: -5.05425	SlogP: 4.23402	Reactive groups: 0

Topological Properties
Globularity: 0.0633079	Sterimol/B1: 2.27755	Sterimol/B2: 3.67426	Sterimol/B3: 3.8046
Sterimol/B4: 11.0863	Sterimol/L: 15.3465

Surface and Volume Properties
Accessible surface: 607.196	Positive charged surface: 424.231	Negative charged surface: 182.965	Volume: 339.75
Hydrophobic surface: 516.044	Hydrophilic surface: 91.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.