MMsINC Database Search


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MMsINC code: MMs01032855

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

OC(=O)c1[nH]c2c(cccc2)c1CNCc1ccccc1

InChI:

InChI=1/C17H16N2O2/c20-17(21)16-14(13-8-4-5-9-15(13)19-16)11-18-10-12-6-2-1-3-7-12/h1-9,18-19H,10-11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.4362 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.3055	SlogP: 3.6887	Reactive groups: 0

Topological Properties
Globularity: 0.0955807	Sterimol/B1: 2.1408	Sterimol/B2: 4.44171	Sterimol/B3: 4.87692
Sterimol/B4: 7.00294	Sterimol/L: 14.4156

Surface and Volume Properties
Accessible surface: 531.542	Positive charged surface: 307.699	Negative charged surface: 219.061	Volume: 273.875
Hydrophobic surface: 397.276	Hydrophilic surface: 134.266

Pharmacophoric Properties
Hydrogen bond donors: 4	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.