MMsINC Database Search


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MMsINC code: MMs00059622

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1cc2c(cc1C(=O)NCc1cccnc1)cccc2

InChI:

InChI=1/C18H16N2O2/c1-22-17-10-15-7-3-2-6-14(15)9-16(17)18(21)20-12-13-5-4-8-19-11-13/h2-11H,12H2,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0654 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.96903	SlogP: 3.4398	Reactive groups: 0

Topological Properties
Globularity: 0.0406277	Sterimol/B1: 2.56321	Sterimol/B2: 3.42256	Sterimol/B3: 3.81529
Sterimol/B4: 9.42618	Sterimol/L: 15.2969

Surface and Volume Properties
Accessible surface: 553.547	Positive charged surface: 368.968	Negative charged surface: 172.363	Volume: 286.5
Hydrophobic surface: 493.306	Hydrophilic surface: 60.241

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.