MMsINC Database Search


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MMsINC code: MMs00840398

Type: Neutral
Formula: C₁₇H₂₂N₂O₃

SMILES:

O(CC)c1cc2c(ncc(C(OCC)=O)c2NC(C)C)cc1

InChI:

InChI=1/C17H22N2O3/c1-5-21-12-7-8-15-13(9-12)16(19-11(3)4)14(10-18-15)17(20)22-6-2/h7-11H,5-6H2,1-4H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.268 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -3.51083	SlogP: 3.6305	Reactive groups: 0

Topological Properties
Globularity: 0.0349488	Sterimol/B1: 2.71147	Sterimol/B2: 3.73464	Sterimol/B3: 5.36981
Sterimol/B4: 5.46357	Sterimol/L: 18.0825

Surface and Volume Properties
Accessible surface: 569.926	Positive charged surface: 410.371	Negative charged surface: 155.836	Volume: 302
Hydrophobic surface: 423.71	Hydrophilic surface: 146.216

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.