MMsINC Database Search


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MMsINC code: MMs00853910

Type: Neutral
Formula: C₁₆H₁₈N₄O

SMILES:

O=C(N1CCN(CC1)c1ncccn1)c1ccc(cc1)C

InChI:

InChI=1/C16H18N4O/c1-13-3-5-14(6-4-13)15(21)19-9-11-20(12-10-19)16-17-7-2-8-18-16/h2-8H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.717 kcal/mol

Physical Properties
Molecular Weight: 282.347 g/mol	logS: -3.27413	SlogP: 1.74742	Reactive groups: 0

Topological Properties
Globularity: 0.0805286	Sterimol/B1: 2.96767	Sterimol/B2: 3.34269	Sterimol/B3: 4.05723
Sterimol/B4: 6.48031	Sterimol/L: 16.1489

Surface and Volume Properties
Accessible surface: 527.982	Positive charged surface: 387.446	Negative charged surface: 140.535	Volume: 278
Hydrophobic surface: 461.088	Hydrophilic surface: 66.894

Pharmacophoric Properties
Hydrogen bond donors: 0	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.