MMsINC Database Search


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MMsINC code: MMs00406650

Type: Neutral
Formula: C₂₀H₃₁N₅O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(=O)C(C)(C)C)CN1CCCCC1C)C

InChI:

InChI=1/C20H31N5O3/c1-13-9-7-8-10-24(13)12-15-21-17-16(18(27)23(6)19(28)22(17)5)25(15)11-14(26)20(2,3)4/h13H,7-12H2,1-6H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.9287 kcal/mol

Physical Properties
Molecular Weight: 389.5 g/mol	logS: -2.41698	SlogP: 3.0473	Reactive groups: 1

Topological Properties
Globularity: 0.141207	Sterimol/B1: 3.03231	Sterimol/B2: 4.34055	Sterimol/B3: 6.11879
Sterimol/B4: 7.39933	Sterimol/L: 14.7294

Surface and Volume Properties
Accessible surface: 634.258	Positive charged surface: 494.591	Negative charged surface: 139.667	Volume: 385.25
Hydrophobic surface: 481.383	Hydrophilic surface: 152.875

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs00406651
ASINEX-ZINC04940903