MMsINC Database Search


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MMsINC code: MMs00919876

Type: Neutral
Formula: C₁₇H₂₀N₂O₃

SMILES:

o1nc(cc1-c1ccc(OC)cc1)C(=O)N1CCCCCC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2464 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -3.62577	SlogP: 3.3664	Reactive groups: 0

Topological Properties
Globularity: 0.0302012	Sterimol/B1: 3.14455	Sterimol/B2: 3.6052	Sterimol/B3: 3.70437
Sterimol/B4: 4.68347	Sterimol/L: 17.9473

Surface and Volume Properties
Accessible surface: 544.118	Positive charged surface: 384.903	Negative charged surface: 159.215	Volume: 291.25
Hydrophobic surface: 492.164	Hydrophilic surface: 51.954

Pharmacophoric Properties
Hydrogen bond donors: 0	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.