MMsINC Database Search


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MMsINC code: MMs03958821

Type: Neutral
Formula: C₁₆H₂₄N₄O₂

SMILES:

O=C(N1CCN(CC1)c1ncccc1)CCC(=O)NCCC

InChI:

InChI=1/C16H24N4O2/c1-2-8-18-15(21)6-7-16(22)20-12-10-19(11-13-20)14-5-3-4-9-17-14/h3-5,9H,2,6-8,10-13H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7129 kcal/mol

Physical Properties
Molecular Weight: 304.394 g/mol	logS: -1.04622	SlogP: 1.0366	Reactive groups: 0

Topological Properties
Globularity: 0.0355764	Sterimol/B1: 3.16907	Sterimol/B2: 3.47911	Sterimol/B3: 4.22367
Sterimol/B4: 5.6965	Sterimol/L: 20.3959

Surface and Volume Properties
Accessible surface: 593.518	Positive charged surface: 461.048	Negative charged surface: 132.47	Volume: 310.125
Hydrophobic surface: 471.91	Hydrophilic surface: 121.608

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.