MMsINC Database Search


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MMsINC code: MMs00142559

Type: Neutral
Formula: C₁₆H₂₅N₅O₄

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC(O)COC(C)C)N1CCCC1)C

InChI:

InChI=1/C16H25N5O4/c1-10(2)25-9-11(22)8-21-12-13(19(3)16(24)18-14(12)23)17-15(21)20-6-4-5-7-20/h10-11,22H,4-9H2,1-3H3,(H,18,23,24)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5557 kcal/mol

Physical Properties
Molecular Weight: 351.407 g/mol	logS: -2.47037	SlogP: 0.8352	Reactive groups: 0

Topological Properties
Globularity: 0.0735163	Sterimol/B1: 2.59006	Sterimol/B2: 4.27778	Sterimol/B3: 4.38894
Sterimol/B4: 7.8425	Sterimol/L: 15.9505

Surface and Volume Properties
Accessible surface: 606.596	Positive charged surface: 464.252	Negative charged surface: 142.344	Volume: 330.375
Hydrophobic surface: 392.437	Hydrophilic surface: 214.159

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.