MMsINC Database Search


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MMsINC code: MMs00433471

Type: Neutral
Formula: C₁₆H₂₃N₃O₄

SMILES:

O1CCN(CC1)CC(=O)NCc1cc(NC(=O)C)ccc1OC

InChI:

InChI=1/C16H23N3O4/c1-12(20)18-14-3-4-15(22-2)13(9-14)10-17-16(21)11-19-5-7-23-8-6-19/h3-4,9H,5-8,10-11H2,1-2H3,(H,17,21)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7271 kcal/mol

Physical Properties
Molecular Weight: 321.377 g/mol	logS: -1.98021	SlogP: 0.8684	Reactive groups: 0

Topological Properties
Globularity: 0.0445545	Sterimol/B1: 2.29643	Sterimol/B2: 3.33038	Sterimol/B3: 3.49424
Sterimol/B4: 8.4832	Sterimol/L: 18.3498

Surface and Volume Properties
Accessible surface: 604.649	Positive charged surface: 478.115	Negative charged surface: 126.534	Volume: 308.375
Hydrophobic surface: 490.432	Hydrophilic surface: 114.217

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.