MMsINC Database Search


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MMsINC code: MMs00404598

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2nc(nc(c2)C)N2CCCC2)cc1

InChI:

InChI=1/C16H20N4O/c1-12-11-15(18-13-5-7-14(21-2)8-6-13)19-16(17-12)20-9-3-4-10-20/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7318 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.66462	SlogP: 3.13742	Reactive groups: 0

Topological Properties
Globularity: 0.0726863	Sterimol/B1: 2.47165	Sterimol/B2: 2.81727	Sterimol/B3: 3.82281
Sterimol/B4: 8.45485	Sterimol/L: 14.0753

Surface and Volume Properties
Accessible surface: 546.273	Positive charged surface: 414.329	Negative charged surface: 131.943	Volume: 286.25
Hydrophobic surface: 481.98	Hydrophilic surface: 64.293

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.