MMsINC Database Search


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MMsINC code: MMs03921346

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O=C(NCC1CCC(c2c1cccc2)CNC(=O)C)C

InChI:

InChI=1/C16H22N2O2/c1-11(19)17-9-13-7-8-14(10-18-12(2)20)16-6-4-3-5-15(13)16/h3-6,13-14H,7-10H2,1-2H3,(H,17,19)(H,18,20)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2345 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.1163	SlogP: 1.9198	Reactive groups: 0

Topological Properties
Globularity: 0.0391432	Sterimol/B1: 2.37757	Sterimol/B2: 2.97136	Sterimol/B3: 3.0331
Sterimol/B4: 8.49234	Sterimol/L: 16.3811

Surface and Volume Properties
Accessible surface: 538.648	Positive charged surface: 349.01	Negative charged surface: 189.638	Volume: 280.75
Hydrophobic surface: 434.345	Hydrophilic surface: 104.303

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: no related molecules available.