MMsINC Database Search


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MMsINC code: MMs00142557

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2691 kcal/mol

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

Topological Properties
Globularity: 0.0709577	Sterimol/B1: 2.71853	Sterimol/B2: 4.09424	Sterimol/B3: 4.67063
Sterimol/B4: 7.68812	Sterimol/L: 15.6565

Surface and Volume Properties
Accessible surface: 606.22	Positive charged surface: 461.071	Negative charged surface: 145.149	Volume: 329.125
Hydrophobic surface: 389.839	Hydrophilic surface: 216.381

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.