MMsINC Database Search


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MMsINC code: MMs03242544

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ncccc1C

InChI:

InChI=1/C17H20N2O3/c1-4-21-14-9-8-13(11-15(14)22-5-2)17(20)19-16-12(3)7-6-10-18-16/h6-11H,4-5H2,1-3H3,(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.7965 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.32364	SlogP: 3.43972	Reactive groups: 0

Topological Properties
Globularity: 0.0110842	Sterimol/B1: 2.37667	Sterimol/B2: 2.51979	Sterimol/B3: 2.56229
Sterimol/B4: 9.16816	Sterimol/L: 16.4269

Surface and Volume Properties
Accessible surface: 586.9	Positive charged surface: 401.372	Negative charged surface: 185.528	Volume: 299.375
Hydrophobic surface: 479.624	Hydrophilic surface: 107.276

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.