MMsINC Database Search


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MMsINC code: MMs01969143

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)CCN1C(=Nc2c(cccc2)C1=O)C

InChI:

InChI=1/C17H16N2O2/c1-12-18-16-5-3-2-4-15(16)17(21)19(12)11-10-13-6-8-14(20)9-7-13/h2-9,20H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9367 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -3.56024	SlogP: 3.14057	Reactive groups: 0

Topological Properties
Globularity: 0.0207336	Sterimol/B1: 2.38891	Sterimol/B2: 2.52776	Sterimol/B3: 3.03713
Sterimol/B4: 6.92262	Sterimol/L: 16.9805

Surface and Volume Properties
Accessible surface: 512.443	Positive charged surface: 296.87	Negative charged surface: 215.573	Volume: 274.375
Hydrophobic surface: 416.4	Hydrophilic surface: 96.043

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.