MMsINC Database Search


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MMsINC code: MMs01268629

Type: Neutral
Formula: C₁₉H₂₃N₃O₄

SMILES:

O(C(=O)c1c2c(nc(CCC)c1CC)cccc2)C(C(=O)NC(=O)N)C

InChI:

InChI=1/C19H23N3O4/c1-4-8-14-12(5-2)16(13-9-6-7-10-15(13)21-14)18(24)26-11(3)17(23)22-19(20)25/h6-7,9-11H,4-5,8H2,1-3H3,(H3,20,22,23,25)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.513 kcal/mol

Physical Properties
Molecular Weight: 357.41 g/mol	logS: -4.89552	SlogP: 2.48984	Reactive groups: 0

Topological Properties
Globularity: 0.107883	Sterimol/B1: 2.50719	Sterimol/B2: 2.52473	Sterimol/B3: 5.909
Sterimol/B4: 9.39332	Sterimol/L: 17.1687

Surface and Volume Properties
Accessible surface: 625.798	Positive charged surface: 382.249	Negative charged surface: 238.231	Volume: 341.75
Hydrophobic surface: 371.365	Hydrophilic surface: 254.433

Pharmacophoric Properties
Hydrogen bond donors: 2	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.