MMsINC Database Search


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MMsINC code: MMs01976651

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

O1CCN(CC1)C(=O)n1c2c(nc1Cc1ccccc1)cccc2

InChI:

InChI=1/C19H19N3O2/c23-19(21-10-12-24-13-11-21)22-17-9-5-4-8-16(17)20-18(22)14-15-6-2-1-3-7-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.738 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.74736	SlogP: 2.92737	Reactive groups: 0

Topological Properties
Globularity: 0.160254	Sterimol/B1: 2.55318	Sterimol/B2: 4.28619	Sterimol/B3: 4.88456
Sterimol/B4: 7.88059	Sterimol/L: 13.3567

Surface and Volume Properties
Accessible surface: 553.916	Positive charged surface: 356.176	Negative charged surface: 197.74	Volume: 310.625
Hydrophobic surface: 504.019	Hydrophilic surface: 49.897

Pharmacophoric Properties
Hydrogen bond donors: 0	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.