MMsINC Database Search


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MMsINC code: MMs00498882

Type: Neutral
Formula: C₁₉H₁₉N₃O₂

SMILES:

o1c2c(nc1C)cccc2C(=O)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C19H19N3O2/c1-14-20-17-9-5-8-16(18(17)24-14)19(23)22-12-10-21(11-13-22)15-6-3-2-4-7-15/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.045 kcal/mol

Physical Properties
Molecular Weight: 321.38 g/mol	logS: -3.91791	SlogP: 3.09862	Reactive groups: 0

Topological Properties
Globularity: 0.136675	Sterimol/B1: 2.01517	Sterimol/B2: 3.28279	Sterimol/B3: 5.2634
Sterimol/B4: 8.31125	Sterimol/L: 15.7908

Surface and Volume Properties
Accessible surface: 572.996	Positive charged surface: 364.612	Negative charged surface: 208.384	Volume: 308.875
Hydrophobic surface: 482.802	Hydrophilic surface: 90.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.