MMsINC Database Search


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MMsINC code: MMs00135717

Type: Neutral
Formula: C₁₆H₂₂N₂O

SMILES:

O=C(NC1CCCCC1)N1CCCc2c1cccc2

InChI:

InChI=1/C16H22N2O/c19-16(17-14-9-2-1-3-10-14)18-12-6-8-13-7-4-5-11-15(13)18/h4-5,7,11,14H,1-3,6,8-10,12H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5519 kcal/mol

Physical Properties
Molecular Weight: 258.365 g/mol	logS: -3.17898	SlogP: 3.48147	Reactive groups: 0

Topological Properties
Globularity: 0.0499583	Sterimol/B1: 3.03793	Sterimol/B2: 3.11379	Sterimol/B3: 3.4522
Sterimol/B4: 6.95205	Sterimol/L: 14.9505

Surface and Volume Properties
Accessible surface: 502.06	Positive charged surface: 366.824	Negative charged surface: 135.236	Volume: 268.125
Hydrophobic surface: 476.601	Hydrophilic surface: 25.459

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.