MMsINC Database Search


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MMsINC code: MMs00904483

Type: Neutral
Formula: C₁₇H₂₈N₂O₂

SMILES:

OC(=O)CCCCCNCc1ccc(N(CC)CC)cc1

InChI:

InChI=1/C17H28N2O2/c1-3-19(4-2)16-11-9-15(10-12-16)14-18-13-7-5-6-8-17(20)21/h9-12,18H,3-8,13-14H2,1-2H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.5449 kcal/mol

Physical Properties
Molecular Weight: 292.423 g/mol	logS: -2.19028	SlogP: 3.5338	Reactive groups: 0

Topological Properties
Globularity: 0.0435567	Sterimol/B1: 2.21272	Sterimol/B2: 2.766	Sterimol/B3: 4.58588
Sterimol/B4: 6.59198	Sterimol/L: 20.3049

Surface and Volume Properties
Accessible surface: 622.476	Positive charged surface: 451.311	Negative charged surface: 171.165	Volume: 317.25
Hydrophobic surface: 441.503	Hydrophilic surface: 180.973

Pharmacophoric Properties
Hydrogen bond donors: 3	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.