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MMsINC code: MMs01263486

Type: Neutral
Formula: C₁₆H₂₆N₂O₂

SMILES:

O(CC(NCC(=O)NC(CCc1ccccc1)C)C)C

InChI:

InChI=1/C16H26N2O2/c1-13(9-10-15-7-5-4-6-8-15)18-16(19)11-17-14(2)12-20-3/h4-8,13-14,17H,9-12H2,1-3H3,(H,18,19)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2208 kcal/mol

Physical Properties
Molecular Weight: 278.396 g/mol	logS: -2.35825	SlogP: 1.74837	Reactive groups: 0

Topological Properties
Globularity: 0.0723387	Sterimol/B1: 2.18527	Sterimol/B2: 3.3775	Sterimol/B3: 4.81113
Sterimol/B4: 7.24494	Sterimol/L: 18.6016

Surface and Volume Properties
Accessible surface: 598.656	Positive charged surface: 440.898	Negative charged surface: 157.759	Volume: 300.875
Hydrophobic surface: 505.488	Hydrophilic surface: 93.168

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01263487
ENAMINE-ZINC02632890