MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03296734

Type: Neutral
Formula: C₁₄H₁₉NO₂

SMILES:

O=C(C(CC)C(=O)Nc1ccccc1)CCC

InChI:

InChI=1/C14H19NO2/c1-3-8-13(16)12(4-2)14(17)15-11-9-6-5-7-10-11/h5-7,9-10,12H,3-4,8H2,1-2H3,(H,15,17)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6888 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.24158	SlogP: 3.0205	Reactive groups: 1

Topological Properties
Globularity: 0.093917	Sterimol/B1: 2.3373	Sterimol/B2: 3.45012	Sterimol/B3: 4.08017
Sterimol/B4: 7.22067	Sterimol/L: 14.9034

Surface and Volume Properties
Accessible surface: 491	Positive charged surface: 316.226	Negative charged surface: 174.774	Volume: 244.625
Hydrophobic surface: 392.875	Hydrophilic surface: 98.125

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.