MMsINC Database Search


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MMsINC code: MMs00286026

Type: Neutral
Formula: C₁₉H₁₉N₃O₃

SMILES:

O(C(=O)c1ccc(cc1)C(=O)NCCCc1[nH]c2c(n1)cccc2)C

InChI:

InChI=1/C19H19N3O3/c1-25-19(24)14-10-8-13(9-11-14)18(23)20-12-4-7-17-21-15-5-2-3-6-16(15)22-17/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2407 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -4.1954	SlogP: 2.71207	Reactive groups: 0

Topological Properties
Globularity: 0.0185671	Sterimol/B1: 2.56367	Sterimol/B2: 3.09703	Sterimol/B3: 3.7154
Sterimol/B4: 7.73808	Sterimol/L: 20.4338

Surface and Volume Properties
Accessible surface: 632.995	Positive charged surface: 418.327	Negative charged surface: 214.667	Volume: 323.125
Hydrophobic surface: 508.673	Hydrophilic surface: 124.322

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.