MMsINC Database Search


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MMsINC code: MMs01766195

Type: Neutral
Formula: C₁₉H₂₅N₃O₂

SMILES:

O=C1N=C(NC1(C(C)C)C)c1ccccc1C(=O)N1CCCCC1

InChI:

InChI=1/C19H25N3O2/c1-13(2)19(3)18(24)20-16(21-19)14-9-5-6-10-15(14)17(23)22-11-7-4-8-12-22/h5-6,9-10,13H,4,7-8,11-12H2,1-3H3,(H,20,21,24)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.004 kcal/mol

Physical Properties
Molecular Weight: 327.428 g/mol	logS: -4.01418	SlogP: 2.6038	Reactive groups: 0

Topological Properties
Globularity: 0.128064	Sterimol/B1: 3.02403	Sterimol/B2: 3.23603	Sterimol/B3: 4.6264
Sterimol/B4: 8.74854	Sterimol/L: 13.3944

Surface and Volume Properties
Accessible surface: 558.831	Positive charged surface: 378.328	Negative charged surface: 180.502	Volume: 328.75
Hydrophobic surface: 445.176	Hydrophilic surface: 113.655

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.