MMsINC Database Search


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MMsINC code: MMs01024303

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccc(Nc2ncnc(N3CCCCC3)c2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4587 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.26252	SlogP: 3.2191	Reactive groups: 0

Topological Properties
Globularity: 0.0283227	Sterimol/B1: 3.1019	Sterimol/B2: 3.15431	Sterimol/B3: 3.66972
Sterimol/B4: 4.54619	Sterimol/L: 18.6076

Surface and Volume Properties
Accessible surface: 541.782	Positive charged surface: 423.469	Negative charged surface: 118.313	Volume: 284.375
Hydrophobic surface: 448.477	Hydrophilic surface: 93.305

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.