MMsINC Database Search


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MMsINC code: MMs03371280

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

NCc1ccccc1-c1cc(ccc1)C

InChI:

InChI=1/C14H15N/c1-11-5-4-7-12(9-11)14-8-3-2-6-13(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)=55.6533 kcal/mol

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

Topological Properties
Globularity: 0.161212	Sterimol/B1: 2.63258	Sterimol/B2: 3.48903	Sterimol/B3: 4.61842
Sterimol/B4: 5.39861	Sterimol/L: 12.292

Surface and Volume Properties
Accessible surface: 420.461	Positive charged surface: 273.762	Negative charged surface: 144.441	Volume: 216.625
Hydrophobic surface: 357.646	Hydrophilic surface: 62.815

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

MMs03371281
PUBCHEM-ZINC05752026