MMsINC Database Search


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MMsINC code: MMs00831838

Type: Neutral
Formula: C₁₉H₁₉N₃O

SMILES:

Oc1ccccc1-c1nc(NC2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C19H19N3O/c23-17-12-6-4-10-15(17)19-21-16-11-5-3-9-14(16)18(22-19)20-13-7-1-2-8-13/h3-6,9-13,23H,1-2,7-8H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8146 kcal/mol

Physical Properties
Molecular Weight: 305.381 g/mol	logS: -5.52177	SlogP: 4.3569	Reactive groups: 0

Topological Properties
Globularity: 0.0545563	Sterimol/B1: 2.78867	Sterimol/B2: 3.49227	Sterimol/B3: 3.49763
Sterimol/B4: 10.2793	Sterimol/L: 14.5847

Surface and Volume Properties
Accessible surface: 558.397	Positive charged surface: 346.99	Negative charged surface: 200.336	Volume: 303
Hydrophobic surface: 491.273	Hydrophilic surface: 67.124

Pharmacophoric Properties
Hydrogen bond donors: 2	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.