MMsINC Database Search


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MMsINC code: MMs00137320

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O1CCCC1CNC(=O)c1cc(cc(c1)C)C

InChI:

InChI=1/C14H19NO2/c1-10-6-11(2)8-12(7-10)14(16)15-9-13-4-3-5-17-13/h6-8,13H,3-5,9H2,1-2H3,(H,15,16)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3161 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.17387	SlogP: 2.21224	Reactive groups: 0

Topological Properties
Globularity: 0.0297294	Sterimol/B1: 1.969	Sterimol/B2: 2.80854	Sterimol/B3: 3.47679
Sterimol/B4: 7.1209	Sterimol/L: 15.326

Surface and Volume Properties
Accessible surface: 497.193	Positive charged surface: 346.098	Negative charged surface: 151.095	Volume: 243.125
Hydrophobic surface: 445.987	Hydrophilic surface: 51.206

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.