MMsINC Database Search


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MMsINC code: MMs02242407

Type: Neutral
Formula: C₁₈H₁₉N

SMILES:

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

InChI:

InChI=1/C18H19N/c1-18(2,14-13-16-9-5-3-6-10-16)19-15-17-11-7-4-8-12-17/h3-15H,1-2H3/b14-13+,19-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.9376 kcal/mol

Physical Properties
Molecular Weight: 249.357 g/mol	logS: -4.4139	SlogP: 4.5975	Reactive groups: 0

Topological Properties
Globularity: 0.0381648	Sterimol/B1: 2.31337	Sterimol/B2: 2.37491	Sterimol/B3: 4.87432
Sterimol/B4: 7.72181	Sterimol/L: 16.0635

Surface and Volume Properties
Accessible surface: 533.576	Positive charged surface: 300.154	Negative charged surface: 233.423	Volume: 281.875
Hydrophobic surface: 486.195	Hydrophilic surface: 47.381

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.