MMsINC Database Search


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MMsINC code: MMs01183804

Type: Neutral
Formula: C₁₆H₂₂N₄O

SMILES:

O=C(N(Cc1[nH]ccn1)CC(C)C)CCc1cccnc1

InChI:

InChI=1/C16H22N4O/c1-13(2)11-20(12-15-18-8-9-19-15)16(21)6-5-14-4-3-7-17-10-14/h3-4,7-10,13H,5-6,11-12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4637 kcal/mol

Physical Properties
Molecular Weight: 286.379 g/mol	logS: -1.04496	SlogP: 2.68847	Reactive groups: 0

Topological Properties
Globularity: 0.119508	Sterimol/B1: 2.67311	Sterimol/B2: 3.57404	Sterimol/B3: 4.49289
Sterimol/B4: 7.88579	Sterimol/L: 15.0156

Surface and Volume Properties
Accessible surface: 545.969	Positive charged surface: 401.652	Negative charged surface: 144.317	Volume: 294.5
Hydrophobic surface: 414.363	Hydrophilic surface: 131.606

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.