MMsINC Database Search


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MMsINC code: MMs02216455

Type: Neutral
Formula: C₁₆H₁₈N₂O

SMILES:

O(Cc1ccccc1)C1CCC(CC1)(CC#N)C#N

InChI:

InChI=1/C16H18N2O/c17-11-10-16(13-18)8-6-15(7-9-16)19-12-14-4-2-1-3-5-14/h1-5,15H,6-10,12H2/t15-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5884 kcal/mol

Physical Properties
Molecular Weight: 254.333 g/mol	logS: -2.7247	SlogP: 3.83587	Reactive groups: 0

Topological Properties
Globularity: 0.146253	Sterimol/B1: 3.21575	Sterimol/B2: 3.89975	Sterimol/B3: 4.38378
Sterimol/B4: 5.13333	Sterimol/L: 14.1199

Surface and Volume Properties
Accessible surface: 501.063	Positive charged surface: 291.806	Negative charged surface: 209.257	Volume: 265.375
Hydrophobic surface: 376.395	Hydrophilic surface: 124.668

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.