MMsINC Database Search


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MMsINC code: MMs00097805

Type: Neutral
Formula: C₁₄H₂₀N₄O₂

SMILES:

O=C1N(N(C)C)C(=O)CC1Nc1ccc(N(C)C)cc1

InChI:

InChI=1/C14H20N4O2/c1-16(2)11-7-5-10(6-8-11)15-12-9-13(19)18(14(12)20)17(3)4/h5-8,12,15H,9H2,1-4H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0863 kcal/mol

Physical Properties
Molecular Weight: 276.34 g/mol	logS: -1.36627	SlogP: 0.7686	Reactive groups: 0

Topological Properties
Globularity: 0.0737175	Sterimol/B1: 3.18383	Sterimol/B2: 3.67781	Sterimol/B3: 4.43456
Sterimol/B4: 5.02199	Sterimol/L: 15.719

Surface and Volume Properties
Accessible surface: 525.312	Positive charged surface: 406.149	Negative charged surface: 119.163	Volume: 275.25
Hydrophobic surface: 448.51	Hydrophilic surface: 76.802

Pharmacophoric Properties
Hydrogen bond donors: 1	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.