MMsINC Database Search


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MMsINC code: MMs00405305

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

o1cccc1Cn1c2ncnc(Nc3cc4OCCOc4cc3)c2c(C)c1C

InChI:

InChI=1/C21H20N4O3/c1-13-14(2)25(11-16-4-3-7-26-16)21-19(13)20(22-12-23-21)24-15-5-6-17-18(10-15)28-9-8-27-17/h3-7,10,12H,8-9,11H2,1-2H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5347 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -5.88322	SlogP: 4.47064	Reactive groups: 0

Topological Properties
Globularity: 0.0594535	Sterimol/B1: 2.05153	Sterimol/B2: 3.30981	Sterimol/B3: 3.97409
Sterimol/B4: 7.81575	Sterimol/L: 18.3484

Surface and Volume Properties
Accessible surface: 629.056	Positive charged surface: 423.962	Negative charged surface: 199.793	Volume: 350
Hydrophobic surface: 541.413	Hydrophilic surface: 87.643

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.