MMsINC Database Search


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MMsINC code: MMs03367737

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1cc(ccc1)-c1ccc(cc1)C

InChI:

InChI=1/C14H15N/c1-11-5-7-13(8-6-11)14-4-2-3-12(9-14)10-15/h2-9H,10,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.4279 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.9501	SlogP: 3.38712	Reactive groups: 0

Topological Properties
Globularity: 0.0229723	Sterimol/B1: 2.5354	Sterimol/B2: 2.8568	Sterimol/B3: 3.1862
Sterimol/B4: 5.43925	Sterimol/L: 13.3531

Surface and Volume Properties
Accessible surface: 441.339	Positive charged surface: 257.802	Negative charged surface: 172.916	Volume: 215
Hydrophobic surface: 367.73	Hydrophilic surface: 73.609

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

MMs03367738
PUBCHEM-ZINC05739598