MMsINC Database Search


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MMsINC code: MMs00850047

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

N#Cc1c2CCc3cc(c(CCc(c1)cc2)cc3)C#N

InChI:

InChI=1/C18H14N2/c19-11-17-9-13-1-5-15(17)8-4-14-2-6-16(7-3-13)18(10-14)12-20/h1-2,5-6,9-10H,3-4,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.48 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -5.42384	SlogP: 3.31365	Reactive groups: 0

Topological Properties
Globularity: 0.312868	Sterimol/B1: 2.097	Sterimol/B2: 4.71843	Sterimol/B3: 5.43133
Sterimol/B4: 5.65162	Sterimol/L: 9.95639

Surface and Volume Properties
Accessible surface: 426.13	Positive charged surface: 228.941	Negative charged surface: 197.189	Volume: 255.125
Hydrophobic surface: 306.248	Hydrophilic surface: 119.882

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.