MMsINC Database Search


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MMsINC code: MMs01169334

Type: Neutral
Formula: C₂₅H₃₁N₃O

SMILES:

O=C(NC(C(C)C)C)c1n(nc(c1)-c1cc(C)c(cc1)C)-c1ccc(cc1C)C

InChI:

InChI=1/C25H31N3O/c1-15(2)20(7)26-25(29)24-14-22(21-10-9-17(4)18(5)13-21)27-28(24)23-11-8-16(3)12-19(23)6/h8-15,20H,1-7H3,(H,26,29)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.008 kcal/mol

Physical Properties
Molecular Weight: 389.543 g/mol	logS: -6.87321	SlogP: 5.54728	Reactive groups: 0

Topological Properties
Globularity: 0.0643707	Sterimol/B1: 2.44879	Sterimol/B2: 3.0669	Sterimol/B3: 4.86087
Sterimol/B4: 8.80349	Sterimol/L: 18.2392

Surface and Volume Properties
Accessible surface: 682.626	Positive charged surface: 412.834	Negative charged surface: 269.792	Volume: 413.375
Hydrophobic surface: 584.532	Hydrophilic surface: 98.094

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.