MMsINC Database Search


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MMsINC code: MMs03385273

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

Nc1cc(ccc1)\C=C/C=C\c1ccccc1

InChI:

InChI=1/C16H15N/c17-16-12-6-11-15(13-16)10-5-4-9-14-7-2-1-3-8-14/h1-13H,17H2/b9-4-,10-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.074 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -5.11266	SlogP: 3.9954	Reactive groups: 0

Topological Properties
Globularity: 0.0254883	Sterimol/B1: 2.79399	Sterimol/B2: 2.95603	Sterimol/B3: 3.26562
Sterimol/B4: 5.07427	Sterimol/L: 15.1944

Surface and Volume Properties
Accessible surface: 467.283	Positive charged surface: 273.634	Negative charged surface: 193.649	Volume: 238.5
Hydrophobic surface: 405.295	Hydrophilic surface: 61.988

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