MMsINC Database Search


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MMsINC code: MMs02891804

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

O(C)c1c(cccc1OC)C(C(C#N)c1ccccc1)C#N

InChI:

InChI=1/C18H16N2O2/c1-21-17-10-6-9-14(18(17)22-2)16(12-20)15(11-19)13-7-4-3-5-8-13/h3-10,15-16H,1-2H3/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7264 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -3.8539	SlogP: 3.61837	Reactive groups: 0

Topological Properties
Globularity: 0.0610781	Sterimol/B1: 4.41693	Sterimol/B2: 4.42406	Sterimol/B3: 4.61228
Sterimol/B4: 5.28764	Sterimol/L: 15.6512

Surface and Volume Properties
Accessible surface: 526.35	Positive charged surface: 316.243	Negative charged surface: 210.107	Volume: 291.875
Hydrophobic surface: 405.965	Hydrophilic surface: 120.385

Pharmacophoric Properties
Hydrogen bond donors: 0	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.