MMsINC Database Search


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MMsINC code: MMs03076848

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O(C)c1ccccc1CC1Cc2c(nc(nc2N)N)CC1

InChI:

InChI=1/C16H20N4O/c1-21-14-5-3-2-4-11(14)8-10-6-7-13-12(9-10)15(17)20-16(18)19-13/h2-5,10H,6-9H2,1H3,(H4,17,18,19,20)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.5654 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.48562	SlogP: 1.99711	Reactive groups: 0

Topological Properties
Globularity: 0.145987	Sterimol/B1: 2.40482	Sterimol/B2: 2.554	Sterimol/B3: 5.5749
Sterimol/B4: 6.97492	Sterimol/L: 14.2185

Surface and Volume Properties
Accessible surface: 523.828	Positive charged surface: 392.265	Negative charged surface: 131.563	Volume: 280.375
Hydrophobic surface: 354.165	Hydrophilic surface: 169.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.