MMsINC Database Search


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MMsINC code: MMs02677088

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccc(cc1NC(=O)Nc1c2c(ccc1)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9972 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -5.2419	SlogP: 4.49782	Reactive groups: 0

Topological Properties
Globularity: 0.0620247	Sterimol/B1: 2.47999	Sterimol/B2: 2.55172	Sterimol/B3: 4.69945
Sterimol/B4: 6.76746	Sterimol/L: 16.0025

Surface and Volume Properties
Accessible surface: 540.371	Positive charged surface: 314.699	Negative charged surface: 215.162	Volume: 286
Hydrophobic surface: 446.762	Hydrophilic surface: 93.609

Pharmacophoric Properties
Hydrogen bond donors: 3	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.