MMsINC Database Search


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MMsINC code: MMs01855456

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C(C)C)CCCNc1ncnc2c1[nH]c1c2cccc1

InChI:

InChI=1/C16H20N4O/c1-11(2)21-9-5-8-17-16-15-14(18-10-19-16)12-6-3-4-7-13(12)20-15/h3-4,6-7,10-11,20H,5,8-9H2,1-2H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.5611 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.49967	SlogP: 3.3381	Reactive groups: 0

Topological Properties
Globularity: 0.0207044	Sterimol/B1: 2.49808	Sterimol/B2: 3.37108	Sterimol/B3: 4.15565
Sterimol/B4: 6.75219	Sterimol/L: 19.0582

Surface and Volume Properties
Accessible surface: 578.611	Positive charged surface: 402.007	Negative charged surface: 170.347	Volume: 287.875
Hydrophobic surface: 424.847	Hydrophilic surface: 153.764

Pharmacophoric Properties
Hydrogen bond donors: 2	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.