MMsINC Database Search


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MMsINC code: MMs00462232

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)CCNC(=O)C1N(CCC1)C(=O)c1ccccc1)CC

InChI:

InChI=1/C17H22N2O4/c1-2-23-15(20)10-11-18-16(21)14-9-6-12-19(14)17(22)13-7-4-3-5-8-13/h3-5,7-8,14H,2,6,9-12H2,1H3,(H,18,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.017 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.76727	SlogP: 1.3606	Reactive groups: 1

Topological Properties
Globularity: 0.036216	Sterimol/B1: 3.48178	Sterimol/B2: 3.52526	Sterimol/B3: 4.0202
Sterimol/B4: 5.74652	Sterimol/L: 20.0468

Surface and Volume Properties
Accessible surface: 606.207	Positive charged surface: 415.859	Negative charged surface: 190.349	Volume: 310.375
Hydrophobic surface: 484.326	Hydrophilic surface: 121.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.