MMsINC Database Search


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MMsINC code: MMs02844562

Type: Neutral
Formula: C₁₅H₁₅N

SMILES:

NCC=C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H15N/c16-12-11-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-11H,12,16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3079 kcal/mol

Physical Properties
Molecular Weight: 209.292 g/mol	logS: -3.33311	SlogP: 2.89429	Reactive groups: 0

Topological Properties
Globularity: 0.202212	Sterimol/B1: 3.37468	Sterimol/B2: 3.94737	Sterimol/B3: 4.09635
Sterimol/B4: 5.92837	Sterimol/L: 11.8844

Surface and Volume Properties
Accessible surface: 452.67	Positive charged surface: 279.691	Negative charged surface: 172.979	Volume: 228.625
Hydrophobic surface: 374.054	Hydrophilic surface: 78.616

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02844563
PUBCHEM-ZINC02002772