MMsINC Database Search


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MMsINC code: MMs01812380

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O1CCN(CC1)c1nc(cc(n1)Nc1ccc(cc1)C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.2049 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.82726	SlogP: 2.67364	Reactive groups: 0

Topological Properties
Globularity: 0.0614341	Sterimol/B1: 2.70921	Sterimol/B2: 3.68701	Sterimol/B3: 3.93559
Sterimol/B4: 7.14765	Sterimol/L: 13.7492

Surface and Volume Properties
Accessible surface: 543.416	Positive charged surface: 402.977	Negative charged surface: 140.439	Volume: 285.125
Hydrophobic surface: 481.743	Hydrophilic surface: 61.673

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.