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MMsINC code: MMs03470200

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(CCCc1ccccc1)c1ccc(cc1)Cc1cnc(nc1N)N

InChI:

InChI=1/C20H22N4O/c21-19-17(14-23-20(22)24-19)13-16-8-10-18(11-9-16)25-12-4-7-15-5-2-1-3-6-15/h1-3,5-6,8-11,14H,4,7,12-13H2,(H4,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1768 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -4.52695	SlogP: 3.24334	Reactive groups: 0

Topological Properties
Globularity: 0.0552284	Sterimol/B1: 3.57535	Sterimol/B2: 4.16664	Sterimol/B3: 4.71694
Sterimol/B4: 4.78265	Sterimol/L: 19.9057

Surface and Volume Properties
Accessible surface: 636.968	Positive charged surface: 428.073	Negative charged surface: 208.895	Volume: 338.25
Hydrophobic surface: 465.797	Hydrophilic surface: 171.171

Pharmacophoric Properties
Hydrogen bond donors: 2	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.