MMsINC Database Search


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MMsINC code: MMs01675900

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

Oc1c(Cc2[nH]c3c(n2)cccc3)c(C)c(O)c(C)c1C

InChI:

InChI=1/C17H18N2O2/c1-9-10(2)17(21)12(11(3)16(9)20)8-15-18-13-6-4-5-7-14(13)19-15/h4-7,20-21H,8H2,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.4996 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.19684	SlogP: 3.49013	Reactive groups: 0

Topological Properties
Globularity: 0.128299	Sterimol/B1: 2.43275	Sterimol/B2: 4.15968	Sterimol/B3: 5.39304
Sterimol/B4: 5.6607	Sterimol/L: 14.6777

Surface and Volume Properties
Accessible surface: 511.686	Positive charged surface: 332.598	Negative charged surface: 179.088	Volume: 279.5
Hydrophobic surface: 417.456	Hydrophilic surface: 94.23

Pharmacophoric Properties
Hydrogen bond donors: 4	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.