MMsINC Database Search


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MMsINC code: MMs02334270

Type: Neutral
Formula: C₁₆H₂₄N₂O₄

SMILES:

O(CCNC(=O)c1ccc(cc1)C(=O)NCCOCC)CC

InChI:

InChI=1/C16H24N2O4/c1-3-21-11-9-17-15(19)13-5-7-14(8-6-13)16(20)18-10-12-22-4-2/h5-8H,3-4,9-12H2,1-2H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.7549 kcal/mol

Physical Properties
Molecular Weight: 308.378 g/mol	logS: -2.61684	SlogP: 1.2192	Reactive groups: 0

Topological Properties
Globularity: 0.0573859	Sterimol/B1: 2.20906	Sterimol/B2: 2.52332	Sterimol/B3: 5.62966
Sterimol/B4: 8.81659	Sterimol/L: 16.516

Surface and Volume Properties
Accessible surface: 642.969	Positive charged surface: 468.543	Negative charged surface: 174.425	Volume: 313.25
Hydrophobic surface: 504.62	Hydrophilic surface: 138.349

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.