MMsINC Database Search


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MMsINC code: MMs00855610

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

OC1(c2c(N(CC)C1=O)cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-2-20-16-10-6-4-8-13(16)18(22,17(20)21)14-11-19-15-9-5-3-7-12(14)15/h3-11,19,22H,2H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1552 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.78585	SlogP: 3.0818	Reactive groups: 0

Topological Properties
Globularity: 0.377337	Sterimol/B1: 2.33412	Sterimol/B2: 3.99861	Sterimol/B3: 4.98689
Sterimol/B4: 7.43311	Sterimol/L: 11.6444

Surface and Volume Properties
Accessible surface: 489.554	Positive charged surface: 283.046	Negative charged surface: 203.913	Volume: 283
Hydrophobic surface: 362.979	Hydrophilic surface: 126.575

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.