MMsINC Database Search


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MMsINC code: MMs02483222

Type: Neutral
Formula: C₁₇H₁₇N

SMILES:

N(=C(\C=C\c1ccccc1)/C)/c1ccc(cc1)C

InChI:

InChI=1/C17H17N/c1-14-8-12-17(13-9-14)18-15(2)10-11-16-6-4-3-5-7-16/h3-13H,1-2H3/b11-10+,18-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4418 kcal/mol

Physical Properties
Molecular Weight: 235.33 g/mol	logS: -4.59552	SlogP: 4.80082	Reactive groups: 0

Topological Properties
Globularity: 0.0200634	Sterimol/B1: 2.74639	Sterimol/B2: 2.76469	Sterimol/B3: 3.50307
Sterimol/B4: 4.57872	Sterimol/L: 17.1612

Surface and Volume Properties
Accessible surface: 515.417	Positive charged surface: 284.264	Negative charged surface: 231.153	Volume: 259.875
Hydrophobic surface: 504.154	Hydrophilic surface: 11.263

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.