MMsINC Database Search


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MMsINC code: MMs00855439

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

OC1(c2c(N(CC)C1=O)cccc2)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C19H18N2O2/c1-3-21-16-11-7-5-9-14(16)19(23,18(21)22)17-12(2)20-15-10-6-4-8-13(15)17/h4-11,20,23H,3H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4511 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -4.09924	SlogP: 3.39022	Reactive groups: 0

Topological Properties
Globularity: 0.216733	Sterimol/B1: 2.27344	Sterimol/B2: 3.06846	Sterimol/B3: 5.66109
Sterimol/B4: 7.99761	Sterimol/L: 13.7794

Surface and Volume Properties
Accessible surface: 515.787	Positive charged surface: 314.31	Negative charged surface: 197.18	Volume: 298
Hydrophobic surface: 409.165	Hydrophilic surface: 106.622

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.