MMsINC Database Search


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MMsINC code: MMs02004427

Type: Neutral
Formula: C₁₉H₂₅N₃O₃

SMILES:

O=C(C(=O)NC(C)C)c1c2c(n(c1)CC(=O)N(CC)CC)cccc2

InChI:

InChI=1/C19H25N3O3/c1-5-21(6-2)17(23)12-22-11-15(14-9-7-8-10-16(14)22)18(24)19(25)20-13(3)4/h7-11,13H,5-6,12H2,1-4H3,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0548 kcal/mol

Physical Properties
Molecular Weight: 343.427 g/mol	logS: -3.42169	SlogP: 2.4834	Reactive groups: 0

Topological Properties
Globularity: 0.0771884	Sterimol/B1: 2.23301	Sterimol/B2: 2.44779	Sterimol/B3: 5.69179
Sterimol/B4: 10.368	Sterimol/L: 16.6532

Surface and Volume Properties
Accessible surface: 634.267	Positive charged surface: 402.72	Negative charged surface: 225.518	Volume: 346
Hydrophobic surface: 452.222	Hydrophilic surface: 182.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.