MMsINC Database Search


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MMsINC code: MMs00139694

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O1CCN(CC1)C(=O)Cn1cc(c2c1cccc2)C(=O)CC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5081 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.44089	SlogP: 2.3592	Reactive groups: 0

Topological Properties
Globularity: 0.0811425	Sterimol/B1: 2.56876	Sterimol/B2: 3.6	Sterimol/B3: 3.65623
Sterimol/B4: 9.43042	Sterimol/L: 14.6607

Surface and Volume Properties
Accessible surface: 556.206	Positive charged surface: 387.716	Negative charged surface: 162.232	Volume: 295
Hydrophobic surface: 460.875	Hydrophilic surface: 95.331

Pharmacophoric Properties
Hydrogen bond donors: 0	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.