MMsINC Database Search


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MMsINC code: MMs02322983

Type: Neutral
Formula: C₁₈H₂₀N₂

SMILES:

N(=C\c1ccccc1)/CCCC\N=C\c1ccccc1

InChI:

InChI=1/C18H20N2/c1-3-9-17(10-4-1)15-19-13-7-8-14-20-16-18-11-5-2-6-12-18/h1-6,9-12,15-16H,7-8,13-14H2/b19-15+,20-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2521 kcal/mol

Physical Properties
Molecular Weight: 264.372 g/mol	logS: -3.78452	SlogP: 4.0048	Reactive groups: 0

Topological Properties
Globularity: 0.0282429	Sterimol/B1: 2.58772	Sterimol/B2: 3.43063	Sterimol/B3: 3.43271
Sterimol/B4: 3.55932	Sterimol/L: 20.7352

Surface and Volume Properties
Accessible surface: 598.146	Positive charged surface: 395.163	Negative charged surface: 202.983	Volume: 291.5
Hydrophobic surface: 559.122	Hydrophilic surface: 39.024

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.