MMsINC Database Search


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MMsINC code: MMs01169347

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

o1nc(nc1-c1ccccc1C)CC(=O)N1CC(N(CC1)C(=O)C(C)C)C

InChI:

InChI=1/C20H26N4O3/c1-13(2)20(26)24-10-9-23(12-15(24)4)18(25)11-17-21-19(27-22-17)16-8-6-5-7-14(16)3/h5-8,13,15H,9-12H2,1-4H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.649 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.71279	SlogP: 2.30279	Reactive groups: 0

Topological Properties
Globularity: 0.0553277	Sterimol/B1: 2.33753	Sterimol/B2: 3.95158	Sterimol/B3: 4.07628
Sterimol/B4: 6.77321	Sterimol/L: 19.6397

Surface and Volume Properties
Accessible surface: 653.576	Positive charged surface: 424.711	Negative charged surface: 228.866	Volume: 362.375
Hydrophobic surface: 496.921	Hydrophilic surface: 156.655

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.