MMsINC Database Search


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MMsINC code: MMs01751756

Type: Neutral
Formula: C₂₀H₂₀N₄O₂

SMILES:

O(C)c1ccccc1CNc1ncnc2c1[nH]c1c2cc(OCC)cc1

InChI:

InChI=1/C20H20N4O2/c1-3-26-14-8-9-16-15(10-14)18-19(24-16)20(23-12-22-18)21-11-13-6-4-5-7-17(13)25-2/h4-10,12,24H,3,11H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9408 kcal/mol

Physical Properties
Molecular Weight: 348.406 g/mol	logS: -4.69671	SlogP: 4.3969	Reactive groups: 0

Topological Properties
Globularity: 0.0635476	Sterimol/B1: 3.42834	Sterimol/B2: 4.64384	Sterimol/B3: 4.91777
Sterimol/B4: 6.57019	Sterimol/L: 19.3451

Surface and Volume Properties
Accessible surface: 638.629	Positive charged surface: 447.862	Negative charged surface: 185.231	Volume: 335.125
Hydrophobic surface: 502.609	Hydrophilic surface: 136.02

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.