MMsINC Database Search


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MMsINC code: MMs01783301

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.818 kcal/mol

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

Topological Properties
Globularity: 0.0214052	Sterimol/B1: 2.62454	Sterimol/B2: 3.30784	Sterimol/B3: 4.98286
Sterimol/B4: 5.97552	Sterimol/L: 19.5547

Surface and Volume Properties
Accessible surface: 605.392	Positive charged surface: 413.92	Negative charged surface: 191.471	Volume: 307.875
Hydrophobic surface: 486.181	Hydrophilic surface: 119.211

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.