MMsINC Database Search


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MMsINC code: MMs00136834

Type: Neutral
Formula: C₁₉H₂₁N₃O₃

SMILES:

O(C(C)C)c1ccc(N2CC(CC2=O)C(=O)Nc2ncccc2)cc1

InChI:

InChI=1/C19H21N3O3/c1-13(2)25-16-8-6-15(7-9-16)22-12-14(11-18(22)23)19(24)21-17-5-3-4-10-20-17/h3-10,13-14H,11-12H2,1-2H3,(H,20,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3484 kcal/mol

Physical Properties
Molecular Weight: 339.395 g/mol	logS: -3.02257	SlogP: 2.8604	Reactive groups: 0

Topological Properties
Globularity: 0.0279731	Sterimol/B1: 1.98005	Sterimol/B2: 3.68923	Sterimol/B3: 4.77315
Sterimol/B4: 5.8964	Sterimol/L: 20.1851

Surface and Volume Properties
Accessible surface: 616.51	Positive charged surface: 406.615	Negative charged surface: 209.895	Volume: 330.75
Hydrophobic surface: 480.068	Hydrophilic surface: 136.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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.