MMsINC Database Search


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MMsINC code: MMs03256192

Type: Neutral
Formula: C₁₅H₁₇NO₂

SMILES:

Oc1c2ncccc2ccc1C(=O)CCCCC

InChI:

InChI=1/C15H17NO2/c1-2-3-4-7-13(17)12-9-8-11-6-5-10-16-14(11)15(12)18/h5-6,8-10,18H,2-4,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8341 kcal/mol

Physical Properties
Molecular Weight: 243.306 g/mol	logS: -3.67117	SlogP: 3.7034	Reactive groups: 0

Topological Properties
Globularity: 0.013657	Sterimol/B1: 2.40294	Sterimol/B2: 2.46477	Sterimol/B3: 3.6956
Sterimol/B4: 4.75169	Sterimol/L: 17.3808

Surface and Volume Properties
Accessible surface: 489.261	Positive charged surface: 338.388	Negative charged surface: 145.337	Volume: 248.875
Hydrophobic surface: 383.298	Hydrophilic surface: 105.963

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.