MMsINC Database Search


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MMsINC code: MMs00576124

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O(C(=O)c1cc2c3c([nH]c(C)c3C)ccc2nc1C)CC

InChI:

InChI=1/C17H18N2O2/c1-5-21-17(20)12-8-13-14(19-11(12)4)6-7-15-16(13)9(2)10(3)18-15/h6-8,18H,5H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0724 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -3.75951	SlogP: 3.81806	Reactive groups: 0

Topological Properties
Globularity: 0.018777	Sterimol/B1: 1.969	Sterimol/B2: 2.42939	Sterimol/B3: 2.62564
Sterimol/B4: 8.81293	Sterimol/L: 13.7072

Surface and Volume Properties
Accessible surface: 536.687	Positive charged surface: 346.941	Negative charged surface: 177.558	Volume: 282.25
Hydrophobic surface: 439.355	Hydrophilic surface: 97.332

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.