MMsINC Database Search


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MMsINC code: MMs02781690

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC(=O)N(CCc1ncccc1)C)c1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O3/c1-19(12-10-14-5-3-4-11-18-14)17(20)13-22-16-8-6-15(21-2)7-9-16/h3-9,11H,10,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.0697 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.27637	SlogP: 2.17007	Reactive groups: 0

Topological Properties
Globularity: 0.0220212	Sterimol/B1: 2.1106	Sterimol/B2: 2.51476	Sterimol/B3: 3.76827
Sterimol/B4: 6.63393	Sterimol/L: 20.3093

Surface and Volume Properties
Accessible surface: 585.323	Positive charged surface: 419.969	Negative charged surface: 165.354	Volume: 301.75
Hydrophobic surface: 530.172	Hydrophilic surface: 55.151

Pharmacophoric Properties
Hydrogen bond donors: 0	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.