MMsINC Database Search


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MMsINC code: MMs01734370

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O=C(N1CCCC1(C#N)c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H16N2O/c19-14-18(16-10-5-2-6-11-16)12-7-13-20(18)17(21)15-8-3-1-4-9-15/h1-6,8-11H,7,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=199.107 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -4.12267	SlogP: 3.65318	Reactive groups: 0

Topological Properties
Globularity: 0.330382	Sterimol/B1: 3.86402	Sterimol/B2: 4.20784	Sterimol/B3: 5.14614
Sterimol/B4: 6.3543	Sterimol/L: 11.9003

Surface and Volume Properties
Accessible surface: 477.798	Positive charged surface: 277.272	Negative charged surface: 200.526	Volume: 271.375
Hydrophobic surface: 410.357	Hydrophilic surface: 67.441

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.