MMsINC Database Search


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MMsINC code: MMs03953533

Type: Neutral
Formula: C₁₆H₁₈N₂O₂

SMILES:

Oc1c(\C=N\c2cccc(C)c2C)c(cnc1C)CO

InChI:

InChI=1/C16H18N2O2/c1-10-5-4-6-15(11(10)2)18-8-14-13(9-19)7-17-12(3)16(14)20/h4-8,19-20H,9H2,1-3H3/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7762 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -2.40833	SlogP: 3.22176	Reactive groups: 0

Topological Properties
Globularity: 0.0744967	Sterimol/B1: 2.60167	Sterimol/B2: 4.18757	Sterimol/B3: 4.20209
Sterimol/B4: 6.28189	Sterimol/L: 13.9942

Surface and Volume Properties
Accessible surface: 517.665	Positive charged surface: 357.311	Negative charged surface: 160.353	Volume: 274.125
Hydrophobic surface: 417.938	Hydrophilic surface: 99.727

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.