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MMsINC code: MMs03820731

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

OCCN(C(=O)Nc1c2ncccc2c2ncccc2c1)C=1C=CCCC=1

InChI:

InChI=1/C21H20N4O2/c26-13-12-25(16-7-2-1-3-8-16)21(27)24-18-14-15-6-4-10-22-19(15)17-9-5-11-23-20(17)18/h2,4-11,14,26H,1,3,12-13H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.211 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -3.60006	SlogP: 3.8431	Reactive groups: 0

Topological Properties
Globularity: 0.081996	Sterimol/B1: 2.54382	Sterimol/B2: 4.23995	Sterimol/B3: 4.38876
Sterimol/B4: 9.33176	Sterimol/L: 15.9431

Surface and Volume Properties
Accessible surface: 615.788	Positive charged surface: 438.553	Negative charged surface: 166.878	Volume: 344.75
Hydrophobic surface: 502.205	Hydrophilic surface: 113.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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.