MMsINC Database Search


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MMsINC code: MMs00128949

Type: Neutral
Formula: C₁₉H₁₈N₂O

SMILES:

O=C(Nc1ccccc1)c1c2c(nc(CC)c1C)cccc2

InChI:

InChI=1/C19H18N2O/c1-3-16-13(2)18(15-11-7-8-12-17(15)21-16)19(22)20-14-9-5-4-6-10-14/h4-12H,3H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.0107 kcal/mol

Physical Properties
Molecular Weight: 290.366 g/mol	logS: -4.61904	SlogP: 4.35789	Reactive groups: 0

Topological Properties
Globularity: 0.0813957	Sterimol/B1: 2.37097	Sterimol/B2: 2.3997	Sterimol/B3: 4.65793
Sterimol/B4: 8.87971	Sterimol/L: 14.3648

Surface and Volume Properties
Accessible surface: 545.128	Positive charged surface: 307.321	Negative charged surface: 233.142	Volume: 294.625
Hydrophobic surface: 475.637	Hydrophilic surface: 69.491

Pharmacophoric Properties
Hydrogen bond donors: 1	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.