MMsINC Database Search


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MMsINC code: MMs01245014

Type: Neutral
Formula: C₁₈H₁₆N₂O

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)CCCC

InChI:

InChI=1/C18H16N2O/c1-2-3-4-14-5-8-17(9-6-14)21-18-10-7-15(12-19)16(11-18)13-20/h5-11H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4826 kcal/mol

Physical Properties
Molecular Weight: 276.339 g/mol	logS: -5.88903	SlogP: 4.56484	Reactive groups: 0

Topological Properties
Globularity: 0.069758	Sterimol/B1: 3.33513	Sterimol/B2: 3.65766	Sterimol/B3: 3.74082
Sterimol/B4: 6.01174	Sterimol/L: 17.4337

Surface and Volume Properties
Accessible surface: 552.899	Positive charged surface: 319.806	Negative charged surface: 233.093	Volume: 285.625
Hydrophobic surface: 386.797	Hydrophilic surface: 166.102

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.