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MMsINC code: MMs02881171

Type: Neutral
Formula: C₁₃H₁₈N₂O₂

SMILES:

O=C(N)CC(Cc1ccccc1)CCC(=O)N

InChI:

InChI=1/C13H18N2O2/c14-12(16)7-6-11(9-13(15)17)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H2,14,16)(H2,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2982 kcal/mol

Physical Properties
Molecular Weight: 234.299 g/mol	logS: -2.33242	SlogP: 0.98617	Reactive groups: 0

Topological Properties
Globularity: 0.101165	Sterimol/B1: 2.9753	Sterimol/B2: 3.04798	Sterimol/B3: 3.72003
Sterimol/B4: 7.22745	Sterimol/L: 13.9935

Surface and Volume Properties
Accessible surface: 469.426	Positive charged surface: 305.619	Negative charged surface: 163.807	Volume: 236.25
Hydrophobic surface: 260.971	Hydrophilic surface: 208.455

Pharmacophoric Properties
Hydrogen bond donors: 2	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.