MMsINC Database Search


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MMsINC code: MMs01075113

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)c1ccccc1NC(=O)C)CC

InChI:

InChI=1/C17H22N2O4/c1-3-23-17(22)13-8-10-19(11-9-13)16(21)14-6-4-5-7-15(14)18-12(2)20/h4-7,13H,3,8-11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2283 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.67871	SlogP: 2.0603	Reactive groups: 0

Topological Properties
Globularity: 0.161693	Sterimol/B1: 2.2952	Sterimol/B2: 5.39016	Sterimol/B3: 5.48734
Sterimol/B4: 6.68991	Sterimol/L: 15.7736

Surface and Volume Properties
Accessible surface: 584.711	Positive charged surface: 393.944	Negative charged surface: 190.767	Volume: 307.25
Hydrophobic surface: 463.295	Hydrophilic surface: 121.416

Pharmacophoric Properties
Hydrogen bond donors: 1	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.