MMsINC Database Search


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MMsINC code: MMs02376481

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

OC1(CCCCC1)CNC(C(O)c1ccccc1)C#N

InChI:

InChI=1/C16H22N2O2/c17-11-14(15(19)13-7-3-1-4-8-13)18-12-16(20)9-5-2-6-10-16/h1,3-4,7-8,14-15,18-20H,2,5-6,9-10,12H2/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.359 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -2.56881	SlogP: 1.99248	Reactive groups: 0

Topological Properties
Globularity: 0.0758542	Sterimol/B1: 2.8743	Sterimol/B2: 3.54592	Sterimol/B3: 4.47216
Sterimol/B4: 5.33736	Sterimol/L: 16.278

Surface and Volume Properties
Accessible surface: 525.933	Positive charged surface: 333.26	Negative charged surface: 192.673	Volume: 282.375
Hydrophobic surface: 408.831	Hydrophilic surface: 117.102

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.