MMsINC Database Search


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MMsINC code: MMs02212876

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

O=C1NC(=O)CN(C1)C1CCCCC1N1CC(=O)NC(=O)C1

InChI:

InChI=1/C14H20N4O4/c19-11-5-17(6-12(20)15-11)9-3-1-2-4-10(9)18-7-13(21)16-14(22)8-18/h9-10H,1-8H2,(H,15,19,20)(H,16,21,22)/t9-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.509 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -1.75968	SlogP: -1.7856	Reactive groups: 0

Topological Properties
Globularity: 0.283528	Sterimol/B1: 2.37493	Sterimol/B2: 3.85627	Sterimol/B3: 4.75814
Sterimol/B4: 7.64921	Sterimol/L: 11.4077

Surface and Volume Properties
Accessible surface: 490.556	Positive charged surface: 315.766	Negative charged surface: 174.79	Volume: 269.5
Hydrophobic surface: 228.419	Hydrophilic surface: 262.137

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.