MMsINC Database Search


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MMsINC code: MMs02623078

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C)c1cc2NC(=O)C(=Cc2cc1)CN(C(=O)COC)CCC

InChI:

InChI=1/C17H22N2O4/c1-4-7-19(16(20)11-22-2)10-13-8-12-5-6-14(23-3)9-15(12)18-17(13)21/h5-6,8-9H,4,7,10-11H2,1-3H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3245 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -3.01336	SlogP: 1.9157	Reactive groups: 0

Topological Properties
Globularity: 0.0689434	Sterimol/B1: 2.35121	Sterimol/B2: 2.51784	Sterimol/B3: 4.79579
Sterimol/B4: 8.77965	Sterimol/L: 16.8739

Surface and Volume Properties
Accessible surface: 580.974	Positive charged surface: 433.121	Negative charged surface: 147.853	Volume: 311.25
Hydrophobic surface: 450.695	Hydrophilic surface: 130.279

Pharmacophoric Properties
Hydrogen bond donors: 1	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.