MMsINC Database Search


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MMsINC code: MMs00003065

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(N)c(OCC)cc1NC(=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0659 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.83093	SlogP: 3.3185	Reactive groups: 0

Topological Properties
Globularity: 0.0264681	Sterimol/B1: 2.42546	Sterimol/B2: 2.54116	Sterimol/B3: 2.81008
Sterimol/B4: 11.8456	Sterimol/L: 14.9123

Surface and Volume Properties
Accessible surface: 583.008	Positive charged surface: 398.284	Negative charged surface: 184.724	Volume: 297.25
Hydrophobic surface: 444.354	Hydrophilic surface: 138.654

Pharmacophoric Properties
Hydrogen bond donors: 2	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.