MMsINC Database Search


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MMsINC code: MMs03002408

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O=C/1N(c2c(cccc2)\C\1=N/c1cc(ccc1C)C)C

InChI:

InChI=1/C17H16N2O/c1-11-8-9-12(2)14(10-11)18-16-13-6-4-5-7-15(13)19(3)17(16)20/h4-10H,1-3H3/b18-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9604 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -4.48775	SlogP: 3.40064	Reactive groups: 0

Topological Properties
Globularity: 0.141934	Sterimol/B1: 2.44004	Sterimol/B2: 2.53004	Sterimol/B3: 4.8454
Sterimol/B4: 7.28083	Sterimol/L: 12.7665

Surface and Volume Properties
Accessible surface: 491.556	Positive charged surface: 309.551	Negative charged surface: 182.004	Volume: 268.125
Hydrophobic surface: 436.464	Hydrophilic surface: 55.092

Pharmacophoric Properties
Hydrogen bond donors: 0	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.