MMsINC Database Search


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MMsINC code: MMs02650529

Type: Neutral
Formula: C₁₉H₂₀N₂O₃

SMILES:

Oc1cc2c(n(C)c(C)c2C(OCC)=O)cc1Nc1ccccc1

InChI:

InChI=1/C19H20N2O3/c1-4-24-19(23)18-12(2)21(3)16-11-15(17(22)10-14(16)18)20-13-8-6-5-7-9-13/h5-11,20,22H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6683 kcal/mol

Physical Properties
Molecular Weight: 324.38 g/mol	logS: -3.84949	SlogP: 4.47182	Reactive groups: 0

Topological Properties
Globularity: 0.0480368	Sterimol/B1: 2.1548	Sterimol/B2: 4.14611	Sterimol/B3: 4.84339
Sterimol/B4: 6.51361	Sterimol/L: 17.3919

Surface and Volume Properties
Accessible surface: 597.842	Positive charged surface: 380.855	Negative charged surface: 211.117	Volume: 319.375
Hydrophobic surface: 475.509	Hydrophilic surface: 122.333

Pharmacophoric Properties
Hydrogen bond donors: 2	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.