MMsINC Database Search


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MMsINC code: MMs02154186

Type: Neutral
Formula: C₁₈H₁₁N

SMILES:

N#CCc1cc2c3c4c(cc2)cccc4ccc3c1

InChI:

InChI=1/C18H11N/c19-9-8-12-10-15-6-4-13-2-1-3-14-5-7-16(11-12)18(15)17(13)14/h1-7,10-11H,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2231 kcal/mol

Physical Properties
Molecular Weight: 241.293 g/mol	logS: -6.88242	SlogP: 4.65005	Reactive groups: 0

Topological Properties
Globularity: 0.0278998	Sterimol/B1: 2.48343	Sterimol/B2: 3.88715	Sterimol/B3: 4.89696
Sterimol/B4: 4.89713	Sterimol/L: 13.9202

Surface and Volume Properties
Accessible surface: 455.226	Positive charged surface: 221.605	Negative charged surface: 200.407	Volume: 245.125
Hydrophobic surface: 377.789	Hydrophilic surface: 77.437

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.