MMsINC Database Search


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MMsINC code: MMs03501154

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

OC(=O)C1N(CCCC1)C(CCCC)c1ncccc1C

InChI:

InChI=1/C17H26N2O2/c1-3-4-9-14(16-13(2)8-7-11-18-16)19-12-6-5-10-15(19)17(20)21/h7-8,11,14-15H,3-6,9-10,12H2,1-2H3,(H,20,21)/t14-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2078 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -2.62099	SlogP: 3.65592	Reactive groups: 0

Topological Properties
Globularity: 0.394824	Sterimol/B1: 3.97933	Sterimol/B2: 4.98854	Sterimol/B3: 5.21535
Sterimol/B4: 6.81341	Sterimol/L: 13.1644

Surface and Volume Properties
Accessible surface: 531.701	Positive charged surface: 386.632	Negative charged surface: 145.069	Volume: 300.375
Hydrophobic surface: 443.442	Hydrophilic surface: 88.259

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.