MMsINC Database Search


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MMsINC code: MMs03289060

Type: Neutral
Formula: C₁₇H₂₃N₃O₃

SMILES:

O=C(N1CCCc2c1cccc2)CCC(=O)NNC(=O)CCC

InChI:

InChI=1/C17H23N3O3/c1-2-6-15(21)18-19-16(22)10-11-17(23)20-12-5-8-13-7-3-4-9-14(13)20/h3-4,7,9H,2,5-6,8,10-12H2,1H3,(H,18,21)(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6698 kcal/mol

Physical Properties
Molecular Weight: 317.389 g/mol	logS: -2.81187	SlogP: 1.69347	Reactive groups: 0

Topological Properties
Globularity: 0.0122563	Sterimol/B1: 2.88082	Sterimol/B2: 3.11587	Sterimol/B3: 4.64807
Sterimol/B4: 5.3252	Sterimol/L: 20.5866

Surface and Volume Properties
Accessible surface: 592.783	Positive charged surface: 409.951	Negative charged surface: 182.832	Volume: 310.75
Hydrophobic surface: 445.641	Hydrophilic surface: 147.142

Pharmacophoric Properties
Hydrogen bond donors: 2	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.