MMsINC Database Search


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MMsINC code: MMs00632617

Type: Neutral
Formula: C₂₀H₂₂N₄O

SMILES:

O(C)c1cc(Nc2nc(N3CCCCC3)c3c(n2)cccc3)ccc1

InChI:

InChI=1/C20H22N4O/c1-25-16-9-7-8-15(14-16)21-20-22-18-11-4-3-10-17(18)19(23-20)24-12-5-2-6-13-24/h3-4,7-11,14H,2,5-6,12-13H2,1H3,(H,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7683 kcal/mol

Physical Properties
Molecular Weight: 334.423 g/mol	logS: -5.39968	SlogP: 4.3723	Reactive groups: 0

Topological Properties
Globularity: 0.0586691	Sterimol/B1: 3.00074	Sterimol/B2: 4.44291	Sterimol/B3: 5.66898
Sterimol/B4: 5.69739	Sterimol/L: 16.6669

Surface and Volume Properties
Accessible surface: 603.308	Positive charged surface: 435.96	Negative charged surface: 163.621	Volume: 331.375
Hydrophobic surface: 539.86	Hydrophilic surface: 63.448

Pharmacophoric Properties
Hydrogen bond donors: 1	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.