MMsINC Database Search


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MMsINC code: MMs01074367

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)NCc1cccnc1

InChI:

InChI=1/C17H20N2O3/c1-3-21-15-8-7-14(10-16(15)22-4-2)17(20)19-12-13-6-5-9-18-11-13/h5-11H,3-4,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4472 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -2.79595	SlogP: 3.0754	Reactive groups: 0

Topological Properties
Globularity: 0.0356868	Sterimol/B1: 2.57197	Sterimol/B2: 3.5049	Sterimol/B3: 3.73372
Sterimol/B4: 9.3459	Sterimol/L: 16.2744

Surface and Volume Properties
Accessible surface: 600.212	Positive charged surface: 425.65	Negative charged surface: 174.562	Volume: 300.75
Hydrophobic surface: 478.756	Hydrophilic surface: 121.456

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.