MMsINC Database Search


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MMsINC code: MMs00124332

Type: Neutral
Formula: C₁₆H₁₇NO₂

SMILES:

O1CCCC1CNC(=O)c1c2c(ccc1)cccc2

InChI:

InChI=1/C16H17NO2/c18-16(17-11-13-7-4-10-19-13)15-9-3-6-12-5-1-2-8-14(12)15/h1-3,5-6,8-9,13H,4,7,10-11H2,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4515 kcal/mol

Physical Properties
Molecular Weight: 255.317 g/mol	logS: -4.10391	SlogP: 2.7486	Reactive groups: 0

Topological Properties
Globularity: 0.0318481	Sterimol/B1: 3.15281	Sterimol/B2: 3.37889	Sterimol/B3: 3.38409
Sterimol/B4: 6.40173	Sterimol/L: 15.7692

Surface and Volume Properties
Accessible surface: 500.413	Positive charged surface: 321.019	Negative charged surface: 168.323	Volume: 256
Hydrophobic surface: 457.638	Hydrophilic surface: 42.775

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.