MMsINC Database Search


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MMsINC code: MMs00926022

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1CCN(CC1)c1c(c[nH]c1C(OCC)=O)-c1ccccc1

InChI:

InChI=1/C17H20N2O3/c1-2-22-17(20)15-16(19-8-10-21-11-9-19)14(12-18-15)13-6-4-3-5-7-13/h3-7,12,18H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.344 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.33523	SlogP: 2.695	Reactive groups: 0

Topological Properties
Globularity: 0.09842	Sterimol/B1: 3.25706	Sterimol/B2: 3.63106	Sterimol/B3: 4.08833
Sterimol/B4: 6.86948	Sterimol/L: 16.2024

Surface and Volume Properties
Accessible surface: 546.934	Positive charged surface: 395.782	Negative charged surface: 151.152	Volume: 292.125
Hydrophobic surface: 432.303	Hydrophilic surface: 114.631

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.