MMsINC Database Search


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MMsINC code: MMs00851641

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(c2CCCCCc12)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C17H20N2O3/c1-21-13-9-7-12(8-10-13)11-18-17(20)16-14-5-3-2-4-6-15(14)22-19-16/h7-10H,2-6,11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.692 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.75259	SlogP: 3.14844	Reactive groups: 0

Topological Properties
Globularity: 0.0464233	Sterimol/B1: 2.84407	Sterimol/B2: 3.17242	Sterimol/B3: 4.62478
Sterimol/B4: 4.86624	Sterimol/L: 18.5972

Surface and Volume Properties
Accessible surface: 559.731	Positive charged surface: 391.47	Negative charged surface: 168.261	Volume: 292.5
Hydrophobic surface: 471.06	Hydrophilic surface: 88.671

Pharmacophoric Properties
Hydrogen bond donors: 1	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.