MMsINC Database Search


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MMsINC code: MMs03254884

Type: Neutral
Formula: C₁₈H₁₄N₂

SMILES:

n1ccn(c1)C(C#C)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C18H14N2/c1-2-18(20-14-13-19-15-20,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h1,3-15H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7899 kcal/mol

Physical Properties
Molecular Weight: 258.324 g/mol	logS: -4.33756	SlogP: 3.61971	Reactive groups: 0

Topological Properties
Globularity: 0.401496	Sterimol/B1: 2.53076	Sterimol/B2: 5.33192	Sterimol/B3: 5.79569
Sterimol/B4: 7.54888	Sterimol/L: 11.518

Surface and Volume Properties
Accessible surface: 476.409	Positive charged surface: 274.803	Negative charged surface: 201.606	Volume: 268.625
Hydrophobic surface: 448.069	Hydrophilic surface: 28.34

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.