MMsINC Database Search


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MMsINC code: MMs00485035

Type: Neutral
Formula: C₁₂H₂₀N₄O₅

SMILES:

OC(=O)C(NC(=O)C1N(CCC1)C(=O)CNC(=O)CN)C

InChI:

InChI=1/C12H20N4O5/c1-7(12(20)21)15-11(19)8-3-2-4-16(8)10(18)6-14-9(17)5-13/h7-8H,2-6,13H2,1H3,(H,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)=83.803 kcal/mol

Physical Properties
Molecular Weight: 300.315 g/mol	logS: -0.56905	SlogP: -2.3584	Reactive groups: 0

Topological Properties
Globularity: 0.033951	Sterimol/B1: 2.38766	Sterimol/B2: 2.73859	Sterimol/B3: 3.17886
Sterimol/B4: 8.8671	Sterimol/L: 16.6404

Surface and Volume Properties
Accessible surface: 549.554	Positive charged surface: 400.771	Negative charged surface: 148.783	Volume: 271.375
Hydrophobic surface: 272.602	Hydrophilic surface: 276.952

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.