MMsINC Database Search


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MMsINC code: MMs00616999

Type: Neutral
Formula: C₁₄H₁₆N₂O

SMILES:

Oc1ccc(\N=C\c2cc(n(C)c2C)C)cc1

InChI:

InChI=1/C14H16N2O/c1-10-8-12(11(2)16(10)3)9-15-13-4-6-14(17)7-5-13/h4-9,17H,1-3H3/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7435 kcal/mol

Physical Properties
Molecular Weight: 228.295 g/mol	logS: -1.91168	SlogP: 3.45734	Reactive groups: 0

Topological Properties
Globularity: 0.0312918	Sterimol/B1: 2.49347	Sterimol/B2: 2.53026	Sterimol/B3: 3.14081
Sterimol/B4: 5.64731	Sterimol/L: 15.2654

Surface and Volume Properties
Accessible surface: 481.184	Positive charged surface: 317.703	Negative charged surface: 163.48	Volume: 240.875
Hydrophobic surface: 402.859	Hydrophilic surface: 78.325

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.