MMsINC Database Search


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MMsINC code: MMs00940505

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(CCCNC(=O)Cc1c2c(ccc1)cccc2)C

InChI:

InChI=1/C16H19NO2/c1-19-11-5-10-17-16(18)12-14-8-4-7-13-6-2-3-9-15(13)14/h2-4,6-9H,5,10-12H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6619 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.81477	SlogP: 2.53497	Reactive groups: 0

Topological Properties
Globularity: 0.0483654	Sterimol/B1: 2.43545	Sterimol/B2: 4.04016	Sterimol/B3: 4.50701
Sterimol/B4: 5.20373	Sterimol/L: 17.0926

Surface and Volume Properties
Accessible surface: 529.31	Positive charged surface: 374.139	Negative charged surface: 146.526	Volume: 266.875
Hydrophobic surface: 480.716	Hydrophilic surface: 48.594

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.