MMsINC Database Search


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MMsINC code: MMs00994335

Type: Neutral
Formula: C₁₆H₂₀N₄O

SMILES:

O=C1CN(CC(C)C)C(N)=C1c1[nH]c2cc(ccc2n1)C

InChI:

InChI=1/C16H20N4O/c1-9(2)7-20-8-13(21)14(15(20)17)16-18-11-5-4-10(3)6-12(11)19-16/h4-6,9H,7-8,17H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0782 kcal/mol

Physical Properties
Molecular Weight: 284.363 g/mol	logS: -3.52099	SlogP: 2.03932	Reactive groups: 1

Topological Properties
Globularity: 0.0309472	Sterimol/B1: 3.13887	Sterimol/B2: 3.32726	Sterimol/B3: 4.30902
Sterimol/B4: 4.95635	Sterimol/L: 17.0144

Surface and Volume Properties
Accessible surface: 535.137	Positive charged surface: 366.068	Negative charged surface: 169.069	Volume: 283.5
Hydrophobic surface: 376.79	Hydrophilic surface: 158.347

Pharmacophoric Properties
Hydrogen bond donors: 3	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.