MMsINC Database Search


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MMsINC code: MMs01121065

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

Oc1n(nc(c1)-c1ccccc1)-c1ccc(cc1C)C

InChI:

InChI=1/C17H16N2O/c1-12-8-9-16(13(2)10-12)19-17(20)11-15(18-19)14-6-4-3-5-7-14/h3-11,20H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0929 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.51767	SlogP: 3.86174	Reactive groups: 0

Topological Properties
Globularity: 0.0396283	Sterimol/B1: 2.47245	Sterimol/B2: 3.60345	Sterimol/B3: 3.7711
Sterimol/B4: 5.53917	Sterimol/L: 16.1602

Surface and Volume Properties
Accessible surface: 509.612	Positive charged surface: 276.331	Negative charged surface: 233.281	Volume: 272
Hydrophobic surface: 456.539	Hydrophilic surface: 53.073

Pharmacophoric Properties
Hydrogen bond donors: 1	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.