MMsINC Database Search


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MMsINC code: MMs02096792

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O1CCN(CC1)c1ccc(Nc2ncnc3c2cc(OC)c(OC)c3)cc1

InChI:

InChI=1/C20H22N4O3/c1-25-18-11-16-17(12-19(18)26-2)21-13-22-20(16)23-14-3-5-15(6-4-14)24-7-9-27-10-8-24/h3-6,11-13H,7-10H2,1-2H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.13 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -4.38565	SlogP: 3.2272	Reactive groups: 0

Topological Properties
Globularity: 0.0165581	Sterimol/B1: 2.38337	Sterimol/B2: 2.45057	Sterimol/B3: 3.41233
Sterimol/B4: 8.54272	Sterimol/L: 19.4942

Surface and Volume Properties
Accessible surface: 626.953	Positive charged surface: 497.156	Negative charged surface: 124.104	Volume: 345.75
Hydrophobic surface: 511.742	Hydrophilic surface: 115.211

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.