MMsINC Database Search


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MMsINC code: MMs00397723

Type: Neutral
Formula: C₁₆H₃₂N₄O₂

SMILES:

O=C(N1CCN(CC1)C(=O)CNCCCC)CNCCCC

InChI:

InChI=1/C16H32N4O2/c1-3-5-7-17-13-15(21)19-9-11-20(12-10-19)16(22)14-18-8-6-4-2/h17-18H,3-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4294 kcal/mol

Physical Properties
Molecular Weight: 312.458 g/mol	logS: -1.49482	SlogP: 0.4366	Reactive groups: 0

Topological Properties
Globularity: 0.0169352	Sterimol/B1: 2.41498	Sterimol/B2: 2.85563	Sterimol/B3: 3.19919
Sterimol/B4: 6.54904	Sterimol/L: 22.8093

Surface and Volume Properties
Accessible surface: 657.802	Positive charged surface: 537.799	Negative charged surface: 120.003	Volume: 339.875
Hydrophobic surface: 508.987	Hydrophilic surface: 148.815

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.