MMsINC Database Search


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MMsINC code: MMs00136791

Type: Neutral
Formula: C₁₆H₁₆N₂O

SMILES:

O=C(NCc1ncccc1)C1CC1c1ccccc1

InChI:

InChI=1/C16H16N2O/c19-16(18-11-13-8-4-5-9-17-13)15-10-14(15)12-6-2-1-3-7-12/h1-9,14-15H,10-11H2,(H,18,19)/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5483 kcal/mol

Physical Properties
Molecular Weight: 252.317 g/mol	logS: -2.23681	SlogP: 2.7679	Reactive groups: 0

Topological Properties
Globularity: 0.0788103	Sterimol/B1: 2.85183	Sterimol/B2: 3.52095	Sterimol/B3: 3.71522
Sterimol/B4: 5.14624	Sterimol/L: 16.5369

Surface and Volume Properties
Accessible surface: 525.774	Positive charged surface: 315.121	Negative charged surface: 210.653	Volume: 260.5
Hydrophobic surface: 441.239	Hydrophilic surface: 84.535

Pharmacophoric Properties
Hydrogen bond donors: 1	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.