MMsINC Database Search


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MMsINC code: MMs00855445

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

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

InChI:

InChI=1/C18H16N2O2/c1-11-16(12-7-3-5-9-14(12)19-11)18(22)13-8-4-6-10-15(13)20(2)17(18)21/h3-10,19,22H,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8081 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.77203	SlogP: 3.00012	Reactive groups: 0

Topological Properties
Globularity: 0.322267	Sterimol/B1: 2.05427	Sterimol/B2: 4.06766	Sterimol/B3: 5.31821
Sterimol/B4: 8.30262	Sterimol/L: 11.5234

Surface and Volume Properties
Accessible surface: 491.255	Positive charged surface: 312.666	Negative charged surface: 176.593	Volume: 280.625
Hydrophobic surface: 404.538	Hydrophilic surface: 86.717

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.