MMsINC Database Search


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MMsINC code: MMs02853921

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O1c2c(OC1)cc1c(c2)c(nc(c1)C)C(CC)(C)C

InChI:

InChI=1/C16H19NO2/c1-5-16(3,4)15-12-8-14-13(18-9-19-14)7-11(12)6-10(2)17-15/h6-8H,5,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.51 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.70703	SlogP: 3.95952	Reactive groups: 0

Topological Properties
Globularity: 0.0873346	Sterimol/B1: 2.49042	Sterimol/B2: 3.55602	Sterimol/B3: 3.68046
Sterimol/B4: 7.88112	Sterimol/L: 13.5394

Surface and Volume Properties
Accessible surface: 478.863	Positive charged surface: 322.553	Negative charged surface: 147.737	Volume: 259.25
Hydrophobic surface: 367.405	Hydrophilic surface: 111.458

Pharmacophoric Properties
Hydrogen bond donors: 0	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.