MMsINC Database Search


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MMsINC code: MMs02856269

Type: Neutral
Formula: C₁₃H₁₉NO₂

SMILES:

Oc1c(cc(cc1CCC)C(=O)N)CCC

InChI:

InChI=1/C13H19NO2/c1-3-5-9-7-11(13(14)16)8-10(6-4-2)12(9)15/h7-8,15H,3-6H2,1-2H3,(H2,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4294 kcal/mol

Physical Properties
Molecular Weight: 221.3 g/mol	logS: -3.65687	SlogP: 2.39604	Reactive groups: 0

Topological Properties
Globularity: 0.0648092	Sterimol/B1: 2.57181	Sterimol/B2: 3.09077	Sterimol/B3: 3.27037
Sterimol/B4: 7.78268	Sterimol/L: 13.0677

Surface and Volume Properties
Accessible surface: 467.163	Positive charged surface: 319.803	Negative charged surface: 147.36	Volume: 234
Hydrophobic surface: 290.163	Hydrophilic surface: 177

Pharmacophoric Properties
Hydrogen bond donors: 2	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.