MMsINC Database Search


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MMsINC code: MMs00485282

Type: Neutral
Formula: C₁₂H₂₀N₄O₅

SMILES:

OC(=O)C1N(CCC1)C(=O)CNC(=O)C(N)CCC(=O)N

InChI:

InChI=1/C12H20N4O5/c13-7(3-4-9(14)17)11(19)15-6-10(18)16-5-1-2-8(16)12(20)21/h7-8H,1-6,13H2,(H2,14,17)(H,15,19)(H,20,21)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1772 kcal/mol

Physical Properties
Molecular Weight: 300.315 g/mol	logS: -0.43152	SlogP: -2.229	Reactive groups: 0

Topological Properties
Globularity: 0.0723574	Sterimol/B1: 2.53548	Sterimol/B2: 3.28679	Sterimol/B3: 5.20123
Sterimol/B4: 5.29463	Sterimol/L: 16.2307

Surface and Volume Properties
Accessible surface: 550.266	Positive charged surface: 393.108	Negative charged surface: 157.157	Volume: 270.375
Hydrophobic surface: 238.895	Hydrophilic surface: 311.371

Pharmacophoric Properties
Hydrogen bond donors: 5	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.