MMsINC Database Search


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MMsINC code: MMs00213916

Type: Neutral
Formula: C₁₉H₂₁N₃O₂

SMILES:

O1CCCC1CNc1n2c(nc1-c1ccc(O)cc1)C(=CC=C2)C

InChI:

InChI=1/C19H21N3O2/c1-13-4-2-10-22-18(13)21-17(14-6-8-15(23)9-7-14)19(22)20-12-16-5-3-11-24-16/h2,4,6-10,16,20,23H,3,5,11-12H2,1H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=163.455 kcal/mol

Physical Properties
Molecular Weight: 323.396 g/mol	logS: -3.46864	SlogP: 3.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0449737	Sterimol/B1: 2.75875	Sterimol/B2: 3.01333	Sterimol/B3: 3.6056
Sterimol/B4: 11.0849	Sterimol/L: 14.1028

Surface and Volume Properties
Accessible surface: 593.587	Positive charged surface: 386.257	Negative charged surface: 207.331	Volume: 315.875
Hydrophobic surface: 520.969	Hydrophilic surface: 72.618

Pharmacophoric Properties
Hydrogen bond donors: 2	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.