MMsINC Database Search


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MMsINC code: MMs02740067

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

O(CC)c1cc(ccc1OCC)C(=O)Nc1ncc(cc1)C

InChI:

InChI=1/C17H20N2O3/c1-4-21-14-8-7-13(10-15(14)22-5-2)17(20)19-16-9-6-12(3)11-18-16/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)=78.1784 kcal/mol

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

Topological Properties
Globularity: 0.00949462	Sterimol/B1: 2.46653	Sterimol/B2: 2.53614	Sterimol/B3: 2.563
Sterimol/B4: 8.9289	Sterimol/L: 17.8197

Surface and Volume Properties
Accessible surface: 591.445	Positive charged surface: 407.007	Negative charged surface: 184.438	Volume: 298.125
Hydrophobic surface: 479.517	Hydrophilic surface: 111.928

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.