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MMsINC code: MMs01714734

Type: Neutral
Formula: C₁₃H₂₀N₂O₂

SMILES:

OCC(NCC(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C13H20N2O2/c1-3-11(9-16)14-8-13(17)15-12-7-5-4-6-10(12)2/h4-7,11,14,16H,3,8-9H2,1-2H3,(H,15,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4869 kcal/mol

Physical Properties
Molecular Weight: 236.315 g/mol	logS: -1.84082	SlogP: 1.29402	Reactive groups: 0

Topological Properties
Globularity: 0.102678	Sterimol/B1: 2.23866	Sterimol/B2: 3.39494	Sterimol/B3: 5.318
Sterimol/B4: 5.90848	Sterimol/L: 14.4513

Surface and Volume Properties
Accessible surface: 498.065	Positive charged surface: 350.108	Negative charged surface: 147.957	Volume: 247
Hydrophobic surface: 387.18	Hydrophilic surface: 110.885

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01714735
ENAMINE-ZINC06940131